PubChemLite - 623936-03-8 (C25H22FN3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4CCCO4)C5=CC=CC=C5)F

InChI

InChI=1S/C25H22FN3O2S2/c1-16-9-10-17(12-21(16)26)23-18(14-29(27-23)19-6-3-2-4-7-19)13-22-24(30)28(25(32)33-22)15-20-8-5-11-31-20/h2-4,6-7,9-10,12-14,20H,5,8,11,15H2,1H3/b22-13-

InChIKey

DBRPLEOUUHVMMI-XKZIYDEJSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-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]+	480.12102	213.5
[M+Na]+	502.10296	224.3
[M-H]-	478.10646	226.6
[M+NH4]+	497.14756	223.3
[M+K]+	518.07690	217.2
[M+H-H2O]+	462.11100	206.8
[M+HCOO]-	524.11194	221.8
[M+CH3COO]-	538.12759	222.5
[M+Na-2H]-	500.08841	201.4
[M]+	479.11319	215.1
[M]-	479.11429	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.12102

213.5

[M+Na]+

502.10296

224.3

[M-H]-

478.10646

226.6

[M+NH4]+

497.14756

223.3

[M+K]+

518.07690

217.2

[M+H-H2O]+

462.11100

206.8

[M+HCOO]-

524.11194

221.8

[M+CH3COO]-

538.12759

222.5

[M+Na-2H]-

500.08841

201.4

[M]+

479.11319

215.1

[M]-

479.11429

215.1

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

623936-03-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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