PubChemLite - 3,12-bis[2-nitro-4-(trifluoromethyl)phenyl]-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane (C26H30F6N6O4)

Structural Information

Molecular Formula

SMILES

C1C[N+]2(CCN1C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-])CC[N+]4(CCN(CC4)C5=C(C=C(C=C5)C(F)(F)F)[N+](=O)[O-])CC2

InChI

InChI=1S/C26H30F6N6O4/c27-25(28,29)19-1-3-21(23(17-19)35(39)40)33-5-9-37(10-6-33)13-15-38(16-14-37)11-7-34(8-12-38)22-4-2-20(26(30,31)32)18-24(22)36(41)42/h1-4,17-18H,5-16H2/q+2

InChIKey

LOFQSQSJRCFUFG-UHFFFAOYSA-N

Compound name

3,12-bis[2-nitro-4-(trifluoromethyl)phenyl]-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]+	605.23055	231.5
[M+Na]+	627.21249	230.0
[M-H]-	603.21599	230.3
[M+NH4]+	622.25709	229.2
[M+K]+	643.18643	205.9
[M+H-H2O]+	587.22053	225.2
[M+HCOO]-	649.22147	228.1
[M+CH3COO]-	663.23712	230.3
[M+Na-2H]-	625.19794	241.3
[M]+	604.22272	208.5
[M]-	604.22382	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.23055

231.5

[M+Na]+

627.21249

230.0

[M-H]-

603.21599

230.3

[M+NH4]+

622.25709

229.2

[M+K]+

643.18643

205.9

[M+H-H2O]+

587.22053

225.2

[M+HCOO]-

649.22147

228.1

[M+CH3COO]-

663.23712

230.3

[M+Na-2H]-

625.19794

241.3

[M]+

604.22272

208.5

[M]-

604.22382

208.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe