79295-96-8 (C20H20ClN7O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H20ClN7O6/c1-4-26(7-5-6-22)17-10-15(23-12(2)29)16(11-19(17)34-3)24-25-20-14(21)8-13(27(30)31)9-18(20)28(32)33/h8-11H,4-5,7H2,1-3H3,(H,23,29)

InChIKey

VCWDVYKMAHOLBR-UHFFFAOYSA-N

Compound name

N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(ethyl)amino]-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]+	490.123636	225.2
[M+Na]+	512.105578	228.6
[M-H]-	488.109084	231.7
[M+NH4]+	507.150183	269.3
[M+K]+	528.079518	219.6
[M+H-H2O]+	472.113620	216.7
[M+HCOO]-	534.114561	273.6
[M+CH3COO]-	548.130211	248.4
[M+Na-2H]-	510.091026	226.7
[M]+	489.11581142	223.1
[M]-	489.11690858	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.123636

225.2

[M+Na]+

512.105578

228.6

[M-H]-

488.109084

231.7

[M+NH4]+

507.150183

269.3

[M+K]+

528.079518

219.6

[M+H-H2O]+

472.113620

216.7

[M+HCOO]-

534.114561

273.6

[M+CH3COO]-

548.130211

248.4

[M+Na-2H]-

510.091026

226.7

[M]+

489.11581142

223.1

[M]-

489.11690858

223.1

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

79295-96-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe