PubChemLite - 3,12-bis[6-chloro-5-nitro-2-(trifluoromethyl)pyrimidin-4-yl]-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane (C22H24Cl2F6N10O4)

Structural Information

Molecular Formula

SMILES

C1C[N+]2(CCN1C3=C(C(=NC(=N3)C(F)(F)F)Cl)[N+](=O)[O-])CC[N+]4(CCN(CC4)C5=C(C(=NC(=N5)C(F)(F)F)Cl)[N+](=O)[O-])CC2

InChI

InChI=1S/C22H24Cl2F6N10O4/c23-15-13(37(41)42)17(33-19(31-15)21(25,26)27)35-1-5-39(6-2-35)9-11-40(12-10-39)7-3-36(4-8-40)18-14(38(43)44)16(24)32-20(34-18)22(28,29)30/h1-12H2/q+2

InChIKey

UDQKQBRLAKQJES-UHFFFAOYSA-N

Compound name

3,12-bis[6-chloro-5-nitro-2-(trifluoromethyl)pyrimidin-4-yl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	677.13362	227.8
[M+Na]+	699.11556	227.4
[M-H]-	675.11906	222.4
[M+NH4]+	694.16016	219.9
[M+K]+	715.08950	204.5
[M+H-H2O]+	659.12360	220.2
[M+HCOO]-	721.12454	213.3
[M+CH3COO]-	735.14019	237.7
[M+Na-2H]-	697.10101	240.0
[M]+	676.12579	209.3
[M]-	676.12689	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.13362

227.8

[M+Na]+

699.11556

227.4

[M-H]-

675.11906

222.4

[M+NH4]+

694.16016

219.9

[M+K]+

715.08950

204.5

[M+H-H2O]+

659.12360

220.2

[M+HCOO]-

721.12454

213.3

[M+CH3COO]-

735.14019

237.7

[M+Na-2H]-

697.10101

240.0

[M]+

676.12579

209.3

[M]-

676.12689

209.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3,12-bis[6-chloro-5-nitro-2-(trifluoromethyl)pyrimidin-4-yl]-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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