PubChemLite - 624723-98-4 (C28H22ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)N2C(=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(19-9-5-3-6-10-19)32-27(33)25(36-28(32)35)16-21-17-31(22-11-7-4-8-12-22)30-26(21)20-13-14-24(34-2)23(29)15-20/h3-18H,1-2H3/b25-16-

InChIKey

URXQERYXSOVXDI-XYGWBWBKSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-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]+	532.09145	227.6
[M+Na]+	554.07339	238.1
[M-H]-	530.07689	240.7
[M+NH4]+	549.11799	234.9
[M+K]+	570.04733	228.3
[M+H-H2O]+	514.08143	219.2
[M+HCOO]-	576.08237	232.2
[M+CH3COO]-	590.09802	235.3
[M+Na-2H]-	552.05884	218.0
[M]+	531.08362	232.9
[M]-	531.08472	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.09145

227.6

[M+Na]+

554.07339

238.1

[M-H]-

530.07689

240.7

[M+NH4]+

549.11799

234.9

[M+K]+

570.04733

228.3

[M+H-H2O]+

514.08143

219.2

[M+HCOO]-

576.08237

232.2

[M+CH3COO]-

590.09802

235.3

[M+Na-2H]-

552.05884

218.0

[M]+

531.08362

232.9

[M]-

531.08472

232.9

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

624723-98-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe