PubChemLite - 623939-76-4 (C25H22FN3OS2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCC4)C5=CC=CC=C5)F

InChI

InChI=1S/C25H22FN3OS2/c1-16-11-12-17(13-21(16)26)23-18(15-28(27-23)19-7-3-2-4-8-19)14-22-24(30)29(25(31)32-22)20-9-5-6-10-20/h2-4,7-8,11-15,20H,5-6,9-10H2,1H3/b22-14-

InChIKey

DJXLLGIJICFZDO-HMAPJEAMSA-N

Compound name

(5Z)-3-cyclopentyl-5-[[3-(3-fluoro-4-methylphenyl)-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]+	464.12612	211.0
[M+Na]+	486.10806	221.8
[M-H]-	462.11156	223.4
[M+NH4]+	481.15266	222.7
[M+K]+	502.08200	213.1
[M+H-H2O]+	446.11610	203.6
[M+HCOO]-	508.11704	219.7
[M+CH3COO]-	522.13269	220.0
[M+Na-2H]-	484.09351	198.5
[M]+	463.11829	211.0
[M]-	463.11939	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.12612

211.0

[M+Na]+

486.10806

221.8

[M-H]-

462.11156

223.4

[M+NH4]+

481.15266

222.7

[M+K]+

502.08200

213.1

[M+H-H2O]+

446.11610

203.6

[M+HCOO]-

508.11704

219.7

[M+CH3COO]-

522.13269

220.0

[M+Na-2H]-

484.09351

198.5

[M]+

463.11829

211.0

[M]-

463.11939

211.0

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

623939-76-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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