PubChemLite - 624724-31-8 (C28H22ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC(=C(C=C4)OC)Cl)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C28H22ClN3O2S2/c1-18-8-10-19(11-9-18)16-31-27(33)25(36-28(31)35)15-21-17-32(22-6-4-3-5-7-22)30-26(21)20-12-13-24(34-2)23(29)14-20/h3-15,17H,16H2,1-2H3/b25-15-

InChIKey

CNNQIPNOUPFUDA-MYYYXRDXSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-methylphenyl)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]+	532.09145	229.1
[M+Na]+	554.07339	240.8
[M-H]-	530.07689	242.4
[M+NH4]+	549.11799	236.8
[M+K]+	570.04733	230.4
[M+H-H2O]+	514.08143	220.6
[M+HCOO]-	576.08237	234.6
[M+CH3COO]-	590.09802	237.1
[M+Na-2H]-	552.05884	219.4
[M]+	531.08362	235.2
[M]-	531.08472	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.09145

229.1

[M+Na]+

554.07339

240.8

[M-H]-

530.07689

242.4

[M+NH4]+

549.11799

236.8

[M+K]+

570.04733

230.4

[M+H-H2O]+

514.08143

220.6

[M+HCOO]-

576.08237

234.6

[M+CH3COO]-

590.09802

237.1

[M+Na-2H]-

552.05884

219.4

[M]+

531.08362

235.2

[M]-

531.08472

235.2

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

624724-31-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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