51897-40-6 (C23H23N7O5)

Structural Information

Molecular Formula

SMILES

CCN(CCN1C(=O)CCC1=O)C2=CC(=C(C=C2)N=NC3=C(C=C(C=C3)[N+](=O)[O-])C#N)NC(=O)C

InChI

InChI=1S/C23H23N7O5/c1-3-28(10-11-29-22(32)8-9-23(29)33)17-4-7-20(21(13-17)25-15(2)31)27-26-19-6-5-18(30(34)35)12-16(19)14-24/h4-7,12-13H,3,8-11H2,1-2H3,(H,25,31)

InChIKey

OZYAYPAGMAEVBO-UHFFFAOYSA-N

Compound name

N-[2-[(2-cyano-4-nitrophenyl)diazenyl]-5-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]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]+	478.183336	219.2
[M+Na]+	500.165278	222.8
[M-H]-	476.168784	227.6
[M+NH4]+	495.209883	224.6
[M+K]+	516.139218	215.8
[M+H-H2O]+	460.173320	204.6
[M+HCOO]-	522.174261	241.0
[M+CH3COO]-	536.189911	253.1
[M+Na-2H]-	498.150726	218.7
[M]+	477.17551142	213.8
[M]-	477.17660858	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.183336

219.2

[M+Na]+

500.165278

222.8

[M-H]-

476.168784

227.6

[M+NH4]+

495.209883

224.6

[M+K]+

516.139218

215.8

[M+H-H2O]+

460.173320

204.6

[M+HCOO]-

522.174261

241.0

[M+CH3COO]-

536.189911

253.1

[M+Na-2H]-

498.150726

218.7

[M]+

477.17551142

213.8

[M]-

477.17660858

213.8

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

51897-40-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe