PubChemLite - 623936-09-4 (C23H20FN3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20FN3O2S2/c1-15-8-9-16(12-19(15)24)21-17(14-27(25-21)18-6-4-3-5-7-18)13-20-22(28)26(10-11-29-2)23(30)31-20/h3-9,12-14H,10-11H2,1-2H3/b20-13-

InChIKey

MSVUDSLMPBRDPM-MOSHPQCFSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methoxyethyl)-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]+	454.10536	206.7
[M+Na]+	476.08730	218.1
[M-H]-	452.09080	215.7
[M+NH4]+	471.13190	217.0
[M+K]+	492.06124	209.1
[M+H-H2O]+	436.09534	198.2
[M+HCOO]-	498.09628	216.1
[M+CH3COO]-	512.11193	215.8
[M+Na-2H]-	474.07275	197.8
[M]+	453.09753	210.6
[M]-	453.09863	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.10536

206.7

[M+Na]+

476.08730

218.1

[M-H]-

452.09080

215.7

[M+NH4]+

471.13190

217.0

[M+K]+

492.06124

209.1

[M+H-H2O]+

436.09534

198.2

[M+HCOO]-

498.09628

216.1

[M+CH3COO]-

512.11193

215.8

[M+Na-2H]-

474.07275

197.8

[M]+

453.09753

210.6

[M]-

453.09863

210.6

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

623936-09-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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