PubChemLite - 68929-03-3 (C23H26Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

CCN(CC[N+]1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3Cl)S(=O)(=O)N(C)C)Cl

InChI

InChI=1S/C23H26Cl2N5O2S/c1-4-30(15-14-29-12-6-5-7-13-29)19-10-8-18(9-11-19)26-27-22-16-21(25)23(17-20(22)24)33(31,32)28(2)3/h5-13,16-17H,4,14-15H2,1-3H3/q+1

InChIKey

HJOJCZYFOMPFDR-UHFFFAOYSA-N

Compound name

2,5-dichloro-4-[[4-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]diazenyl]-N,N-dimethylbenzenesulfonamide

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]+	507.12572	220.5
[M+Na]+	529.10766	226.4
[M-H]-	505.11116	232.9
[M+NH4]+	524.15226	228.3
[M+K]+	545.08160	215.8
[M+H-H2O]+	489.11570	212.2
[M+HCOO]-	551.11664	233.4
[M+CH3COO]-	565.13229	247.6
[M+Na-2H]-	527.09311	225.1
[M]+	506.11789	229.5
[M]-	506.11899	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.12572

220.5

[M+Na]+

529.10766

226.4

[M-H]-

505.11116

232.9

[M+NH4]+

524.15226

228.3

[M+K]+

545.08160

215.8

[M+H-H2O]+

489.11570

212.2

[M+HCOO]-

551.11664

233.4

[M+CH3COO]-

565.13229

247.6

[M+Na-2H]-

527.09311

225.1

[M]+

506.11789

229.5

[M]-

506.11899

229.5

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

68929-03-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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