PubChemLite - 623936-06-1 (C23H20FN3OS2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C(C)C)C4=CC=CC=C4)F

InChI

InChI=1S/C23H20FN3OS2/c1-14(2)27-22(28)20(30-23(27)29)12-17-13-26(18-7-5-4-6-8-18)25-21(17)16-10-9-15(3)19(24)11-16/h4-14H,1-3H3/b20-12-

InChIKey

AHNPXZQSFPQUGI-NDENLUEZSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-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]+	438.11046	202.9
[M+Na]+	460.09240	214.3
[M-H]-	436.09590	212.1
[M+NH4]+	455.13700	213.9
[M+K]+	476.06634	205.2
[M+H-H2O]+	420.10044	194.7
[M+HCOO]-	482.10138	211.0
[M+CH3COO]-	496.11703	212.1
[M+Na-2H]-	458.07785	192.9
[M]+	437.10263	205.1
[M]-	437.10373	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.11046

202.9

[M+Na]+

460.09240

214.3

[M-H]-

436.09590

212.1

[M+NH4]+

455.13700

213.9

[M+K]+

476.06634

205.2

[M+H-H2O]+

420.10044

194.7

[M+HCOO]-

482.10138

211.0

[M+CH3COO]-

496.11703

212.1

[M+Na-2H]-

458.07785

192.9

[M]+

437.10263

205.1

[M]-

437.10373

205.1

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

623936-06-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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