PubChemLite - 172701-55-2 (C20H21ClN8O2S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)N=NC2=C(C(=NN2C3=CC(=CC=C3)Cl)C(=O)NNC(=S)N)OC

InChI

InChI=1S/C20H21ClN8O2S/c1-28(2)14-9-7-13(8-10-14)23-24-18-17(31-3)16(19(30)25-26-20(22)32)27-29(18)15-6-4-5-12(21)11-15/h4-11H,1-3H3,(H,25,30)(H3,22,26,32)

InChIKey

FPWUNFNAXXSNIW-UHFFFAOYSA-N

Compound name

[[1-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]diazenyl]-4-methoxypyrazole-3-carbonyl]amino]thiourea

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]+	473.12694	212.9
[M+Na]+	495.10888	219.0
[M-H]-	471.11238	224.6
[M+NH4]+	490.15348	221.5
[M+K]+	511.08282	214.5
[M+H-H2O]+	455.11692	202.1
[M+HCOO]-	517.11786	232.7
[M+CH3COO]-	531.13351	252.8
[M+Na-2H]-	493.09433	213.2
[M]+	472.11911	218.9
[M]-	472.12021	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.12694

212.9

[M+Na]+

495.10888

219.0

[M-H]-

471.11238

224.6

[M+NH4]+

490.15348

221.5

[M+K]+

511.08282

214.5

[M+H-H2O]+

455.11692

202.1

[M+HCOO]-

517.11786

232.7

[M+CH3COO]-

531.13351

252.8

[M+Na-2H]-

493.09433

213.2

[M]+

472.11911

218.9

[M]-

472.12021

218.9

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

172701-55-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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