PubChemLite - 3,12-bis(4-chloro-6-methyl-3-nitro-2-pyridyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane (C24H32Cl2N8O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H32Cl2N8O4/c1-17-15-19(25)21(31(35)36)23(27-17)29-3-7-33(8-4-29)11-13-34(14-12-33)9-5-30(6-10-34)24-22(32(37)38)20(26)16-18(2)28-24/h15-16H,3-14H2,1-2H3/q+2

InChIKey

HTEDNBJWKCJTJO-UHFFFAOYSA-N

Compound name

3,12-bis(4-chloro-6-methyl-3-nitropyridin-2-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]+	567.19968	229.3
[M+Na]+	589.18162	227.0
[M-H]-	565.18512	230.7
[M+NH4]+	584.22622	226.7
[M+K]+	605.15556	204.7
[M+H-H2O]+	549.18966	225.6
[M+HCOO]-	611.19060	223.3
[M+CH3COO]-	625.20625	225.7
[M+Na-2H]-	587.16707	236.3
[M]+	566.19185	215.9
[M]-	566.19295	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.19968

229.3

[M+Na]+

589.18162

227.0

[M-H]-

565.18512

230.7

[M+NH4]+

584.22622

226.7

[M+K]+

605.15556

204.7

[M+H-H2O]+

549.18966

225.6

[M+HCOO]-

611.19060

223.3

[M+CH3COO]-

625.20625

225.7

[M+Na-2H]-

587.16707

236.3

[M]+

566.19185

215.9

[M]-

566.19295

215.9

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

3,12-bis(4-chloro-6-methyl-3-nitro-2-pyridyl)-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