PubChemLite - 623935-81-9 (C28H22FN3O3S2)

Structural Information

Molecular Formula

SMILES

COC1=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)OC

InChI

InChI=1S/C28H22FN3O3S2/c1-34-23-13-10-19(14-24(23)35-2)26-20(17-32(30-26)22-6-4-3-5-7-22)15-25-27(33)31(28(36)37-25)16-18-8-11-21(29)12-9-18/h3-15,17H,16H2,1-2H3/b25-15-

InChIKey

MTPWUJXPZKBSTH-MYYYXRDXSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-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]+	532.11592	226.9
[M+Na]+	554.09786	237.7
[M-H]-	530.10136	238.8
[M+NH4]+	549.14246	233.4
[M+K]+	570.07180	228.2
[M+H-H2O]+	514.10590	217.3
[M+HCOO]-	576.10684	236.1
[M+CH3COO]-	590.12249	234.6
[M+Na-2H]-	552.08331	217.6
[M]+	531.10809	231.4
[M]-	531.10919	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.11592

226.9

[M+Na]+

554.09786

237.7

[M-H]-

530.10136

238.8

[M+NH4]+

549.14246

233.4

[M+K]+

570.07180

228.2

[M+H-H2O]+

514.10590

217.3

[M+HCOO]-

576.10684

236.1

[M+CH3COO]-

590.12249

234.6

[M+Na-2H]-

552.08331

217.6

[M]+

531.10809

231.4

[M]-

531.10919

231.4

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

623935-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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