PubChemLite - 624724-60-3 (C27H20ClN3O2S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4)C5=CC=CC=C5)Cl

InChI

InChI=1S/C27H20ClN3O2S2/c1-33-23-13-12-19(14-22(23)28)25-20(17-31(29-25)21-10-6-3-7-11-21)15-24-26(32)30(27(34)35-24)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3/b24-15-

InChIKey

DNWCVZNYNCJXEV-IWIPYMOSSA-N

Compound name

(5Z)-3-benzyl-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	518.07582	224.8
[M+Na]+	540.05776	236.3
[M-H]-	516.06126	238.0
[M+NH4]+	535.10236	232.9
[M+K]+	556.03170	226.1
[M+H-H2O]+	500.06580	216.3
[M+HCOO]-	562.06674	230.8
[M+CH3COO]-	576.08239	233.0
[M+Na-2H]-	538.04321	216.2
[M]+	517.06799	230.2
[M]-	517.06909	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.07582

224.8

[M+Na]+

540.05776

236.3

[M-H]-

516.06126

238.0

[M+NH4]+

535.10236

232.9

[M+K]+

556.03170

226.1

[M+H-H2O]+

500.06580

216.3

[M+HCOO]-

562.06674

230.8

[M+CH3COO]-

576.08239

233.0

[M+Na-2H]-

538.04321

216.2

[M]+

517.06799

230.2

[M]-

517.06909

230.2

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

624724-60-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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