58204-91-4 (C23H27ClN6O5)

Structural Information

Molecular Formula

SMILES

CC(CCN(CCOC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])C#N)NC(=O)C)OC

InChI

InChI=1S/C23H27ClN6O5/c1-15(35-4)7-8-29(9-10-34-3)18-5-6-21(22(13-18)26-16(2)31)27-28-23-17(14-25)11-19(30(32)33)12-20(23)24/h5-6,11-13,15H,7-10H2,1-4H3,(H,26,31)

InChIKey

IXXHZTCXWOJKTR-UHFFFAOYSA-N

Compound name

N-[2-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-5-[3-methoxybutyl(2-methoxyethyl)amino]phenyl]acetamide

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]+	503.180436	227.2
[M+Na]+	525.162378	231.4
[M-H]-	501.165884	234.2
[M+NH4]+	520.206983	233.0
[M+K]+	541.136318	225.5
[M+H-H2O]+	485.170420	214.7
[M+HCOO]-	547.171361	246.3
[M+CH3COO]-	561.187011	257.7
[M+Na-2H]-	523.147826	226.3
[M]+	502.17261142	228.5
[M]-	502.17370858	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.180436

227.2

[M+Na]+

525.162378

231.4

[M-H]-

501.165884

234.2

[M+NH4]+

520.206983

233.0

[M+K]+

541.136318

225.5

[M+H-H2O]+

485.170420

214.7

[M+HCOO]-

547.171361

246.3

[M+CH3COO]-

561.187011

257.7

[M+Na-2H]-

523.147826

226.3

[M]+

502.17261142

228.5

[M]-

502.17370858

228.5

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

58204-91-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe