PubChemLite - 623936-21-0 (C27H19F2N3OS2)

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=C(C=C4)F)C5=CC=CC=C5)F

InChI

InChI=1S/C27H19F2N3OS2/c1-17-7-10-19(13-23(17)29)25-20(16-32(30-25)22-5-3-2-4-6-22)14-24-26(33)31(27(34)35-24)15-18-8-11-21(28)12-9-18/h2-14,16H,15H2,1H3/b24-14-

InChIKey

FBFGAOZVNNEODO-OYKKKHCWSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]-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]+	504.10103	219.1
[M+Na]+	526.08297	231.4
[M-H]-	502.08647	229.9
[M+NH4]+	521.12757	227.1
[M+K]+	542.05691	220.0
[M+H-H2O]+	486.09101	208.8
[M+HCOO]-	548.09195	227.4
[M+CH3COO]-	562.10760	227.2
[M+Na-2H]-	524.06842	209.0
[M]+	503.09320	220.1
[M]-	503.09430	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.10103

219.1

[M+Na]+

526.08297

231.4

[M-H]-

502.08647

229.9

[M+NH4]+

521.12757

227.1

[M+K]+

542.05691

220.0

[M+H-H2O]+

486.09101

208.8

[M+HCOO]-

548.09195

227.4

[M+CH3COO]-

562.10760

227.2

[M+Na-2H]-

524.06842

209.0

[M]+

503.09320

220.1

[M]-

503.09430

220.1

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

623936-21-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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