PubChemLite - 151921-11-8 (C24H21ClN6O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCC(=O)N3C(=O)CC(=O)N(C3=S)/N=C/C4=CC=CC=C4Cl

InChI

InChI=1S/C24H21ClN6O4S/c1-15-22(23(35)31(28(15)2)17-9-4-3-5-10-17)26-14-21(34)29-19(32)12-20(33)30(24(29)36)27-13-16-8-6-7-11-18(16)25/h3-11,13,26H,12,14H2,1-2H3/b27-13+

InChIKey

PQKBRZZDQFCGCV-UVHMKAGCSA-N

Compound name

1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]acetyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

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]+	525.11061	226.6
[M+Na]+	547.09255	236.0
[M-H]-	523.09605	236.6
[M+NH4]+	542.13715	230.3
[M+K]+	563.06649	227.4
[M+H-H2O]+	507.10059	215.5
[M+HCOO]-	569.10153	235.9
[M+CH3COO]-	583.11718	249.7
[M+Na-2H]-	545.07800	220.8
[M]+	524.10278	231.5
[M]-	524.10388	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.11061

226.6

[M+Na]+

547.09255

236.0

[M-H]-

523.09605

236.6

[M+NH4]+

542.13715

230.3

[M+K]+

563.06649

227.4

[M+H-H2O]+

507.10059

215.5

[M+HCOO]-

569.10153

235.9

[M+CH3COO]-

583.11718

249.7

[M+Na-2H]-

545.07800

220.8

[M]+

524.10278

231.5

[M]-

524.10388

231.5

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

151921-11-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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