PubChemLite - Nsc632007 (C20H17Cl2N7O2)

Structural Information

Molecular Formula

SMILES

C1C(C(=NN1C2=CC=CC=C2)N)/C(=N/NC(=O)CC#N)/C(=O)NC3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C20H17Cl2N7O2/c21-15-7-6-12(10-16(15)22)25-20(31)18(27-26-17(30)8-9-23)14-11-29(28-19(14)24)13-4-2-1-3-5-13/h1-7,10,14H,8,11H2,(H2,24,28)(H,25,31)(H,26,30)/b27-18-

InChIKey

ODAKOHDSCHJOCV-IMRQLAEWSA-N

Compound name

N-[(Z)-[1-(5-amino-2-phenyl-3,4-dihydropyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-2-cyanoacetamide

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]+	458.08938	213.7
[M+Na]+	480.07132	220.8
[M-H]-	456.07482	218.1
[M+NH4]+	475.11592	219.9
[M+K]+	496.04526	213.3
[M+H-H2O]+	440.07936	196.9
[M+HCOO]-	502.08030	223.6
[M+CH3COO]-	516.09595	245.3
[M+Na-2H]-	478.05677	210.6
[M]+	457.08155	208.8
[M]-	457.08265	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.08938

213.7

[M+Na]+

480.07132

220.8

[M-H]-

456.07482

218.1

[M+NH4]+

475.11592

219.9

[M+K]+

496.04526

213.3

[M+H-H2O]+

440.07936

196.9

[M+HCOO]-

502.08030

223.6

[M+CH3COO]-

516.09595

245.3

[M+Na-2H]-

478.05677

210.6

[M]+

457.08155

208.8

[M]-

457.08265

208.8

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

Nsc632007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe