73384-67-5 (C23H27ClN6O5)

Structural Information

Molecular Formula

SMILES

CCOCCOCCN(CCC#N)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)C

InChI

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

InChIKey

KXTGCBFHJRKDQM-UHFFFAOYSA-N

Compound name

N-[2-[(2-chloro-4-nitrophenyl)diazenyl]-5-[2-cyanoethyl-[2-(2-ethoxyethoxy)ethyl]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	225.7
[M+Na]+	525.162378	229.4
[M-H]-	501.165884	232.3
[M+NH4]+	520.206983	231.3
[M+K]+	541.136318	222.8
[M+H-H2O]+	485.170420	212.6
[M+HCOO]-	547.171361	245.6
[M+CH3COO]-	561.187011	256.0
[M+Na-2H]-	523.147826	226.4
[M]+	502.17261142	227.2
[M]-	502.17370858	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.180436

225.7

[M+Na]+

525.162378

229.4

[M-H]-

501.165884

232.3

[M+NH4]+

520.206983

231.3

[M+K]+

541.136318

222.8

[M+H-H2O]+

485.170420

212.6

[M+HCOO]-

547.171361

245.6

[M+CH3COO]-

561.187011

256.0

[M+Na-2H]-

523.147826

226.4

[M]+

502.17261142

227.2

[M]-

502.17370858

227.2

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

73384-67-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe