PubChemLite - 623940-33-0 (C28H22FN3OS2)

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)C4=CC=CC=C4)C5=CC=CC=C5)F

InChI

InChI=1S/C28H22FN3OS2/c1-18-13-14-21(15-24(18)29)26-22(17-31(30-26)23-11-7-4-8-12-23)16-25-27(33)32(28(34)35-25)19(2)20-9-5-3-6-10-20/h3-17,19H,1-2H3/b25-16-

InChIKey

KFRFCMGBXVIYQH-XYGWBWBKSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-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]+	500.12612	219.6
[M+Na]+	522.10806	230.2
[M-H]-	498.11156	231.4
[M+NH4]+	517.15266	227.5
[M+K]+	538.08200	219.8
[M+H-H2O]+	482.11610	210.2
[M+HCOO]-	544.11704	227.6
[M+CH3COO]-	558.13269	227.5
[M+Na-2H]-	520.09351	209.6
[M]+	499.11829	220.9
[M]-	499.11939	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.12612

219.6

[M+Na]+

522.10806

230.2

[M-H]-

498.11156

231.4

[M+NH4]+

517.15266

227.5

[M+K]+

538.08200

219.8

[M+H-H2O]+

482.11610

210.2

[M+HCOO]-

544.11704

227.6

[M+CH3COO]-

558.13269

227.5

[M+Na-2H]-

520.09351

209.6

[M]+

499.11829

220.9

[M]-

499.11939

220.9

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

623940-33-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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