PubChemLite - 623936-05-0 (C25H18FN3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CO4)C5=CC=CC=C5)F

InChI

InChI=1S/C25H18FN3O2S2/c1-16-9-10-17(12-21(16)26)23-18(14-29(27-23)19-6-3-2-4-7-19)13-22-24(30)28(25(32)33-22)15-20-8-5-11-31-20/h2-14H,15H2,1H3/b22-13-

InChIKey

VRDGEMRYQJOGJI-XKZIYDEJSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-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]+	476.08974	212.2
[M+Na]+	498.07168	226.0
[M-H]-	474.07518	226.7
[M+NH4]+	493.11628	222.5
[M+K]+	514.04562	218.2
[M+H-H2O]+	458.07972	205.5
[M+HCOO]-	520.08066	224.5
[M+CH3COO]-	534.09631	222.7
[M+Na-2H]-	496.05713	202.4
[M]+	475.08191	217.7
[M]-	475.08301	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.08974

212.2

[M+Na]+

498.07168

226.0

[M-H]-

474.07518

226.7

[M+NH4]+

493.11628

222.5

[M+K]+

514.04562

218.2

[M+H-H2O]+

458.07972

205.5

[M+HCOO]-

520.08066

224.5

[M+CH3COO]-

534.09631

222.7

[M+Na-2H]-

496.05713

202.4

[M]+

475.08191

217.7

[M]-

475.08301

217.7

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

623936-05-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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