PubChemLite - 3,12-bis(6-chloro-2-methyl-5-nitro-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane (C22H30Cl2N10O4)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(C(=N1)Cl)[N+](=O)[O-])N2CC[N+]3(CC2)CC[N+]4(CCN(CC4)C5=C(C(=NC(=N5)C)Cl)[N+](=O)[O-])CC3

InChI

InChI=1S/C22H30Cl2N10O4/c1-15-25-19(23)17(31(35)36)21(27-15)29-3-7-33(8-4-29)11-13-34(14-12-33)9-5-30(6-10-34)22-18(32(37)38)20(24)26-16(2)28-22/h3-14H2,1-2H3/q+2

InChIKey

MFLGPKOKWIQVQE-UHFFFAOYSA-N

Compound name

3,12-bis(6-chloro-2-methyl-5-nitropyrimidin-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]+	569.19014	223.7
[M+Na]+	591.17208	221.9
[M-H]-	567.17558	223.6
[M+NH4]+	586.21668	218.8
[M+K]+	607.14602	199.8
[M+H-H2O]+	551.18012	218.7
[M+HCOO]-	613.18106	216.1
[M+CH3COO]-	627.19671	225.8
[M+Na-2H]-	589.15753	233.0
[M]+	568.18231	210.0
[M]-	568.18341	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.19014

223.7

[M+Na]+

591.17208

221.9

[M-H]-

567.17558

223.6

[M+NH4]+

586.21668

218.8

[M+K]+

607.14602

199.8

[M+H-H2O]+

551.18012

218.7

[M+HCOO]-

613.18106

216.1

[M+CH3COO]-

627.19671

225.8

[M+Na-2H]-

589.15753

233.0

[M]+

568.18231

210.0

[M]-

568.18341

210.0

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-2-methyl-5-nitro-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

Patent stripe