PubChemLite - Einecs 249-735-0 (C22H23N7O6)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C#N)OC)NC3CCCCC3

InChI

InChI=1S/C22H23N7O6/c1-13(30)24-17-10-19(25-15-6-4-3-5-7-15)21(35-2)11-18(17)26-27-22-14(12-23)8-16(28(31)32)9-20(22)29(33)34/h8-11,15,25H,3-7H2,1-2H3,(H,24,30)

InChIKey

LVVFYTOJHMICTN-UHFFFAOYSA-N

Compound name

N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)-4-methoxyphenyl]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]+	482.17828	220.0
[M+Na]+	504.16022	220.8
[M-H]-	480.16372	227.0
[M+NH4]+	499.20482	223.0
[M+K]+	520.13416	210.5
[M+H-H2O]+	464.16826	209.7
[M+HCOO]-	526.16920	239.9
[M+CH3COO]-	540.18485	245.8
[M+Na-2H]-	502.14567	222.4
[M]+	481.17045	209.7
[M]-	481.17155	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.17828

220.0

[M+Na]+

504.16022

220.8

[M-H]-

480.16372

227.0

[M+NH4]+

499.20482

223.0

[M+K]+

520.13416

210.5

[M+H-H2O]+

464.16826

209.7

[M+HCOO]-

526.16920

239.9

[M+CH3COO]-

540.18485

245.8

[M+Na-2H]-

502.14567

222.4

[M]+

481.17045

209.7

[M]-

481.17155

209.7

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

Einecs 249-735-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe