PubChemLite - 623934-82-7 (C29H25N3O2S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)C)C5=CC=CC=C5

InChI

InChI=1S/C29H25N3O2S2/c1-3-34-25-15-13-22(14-16-25)27-23(19-32(30-27)24-7-5-4-6-8-24)17-26-28(33)31(29(35)36-26)18-21-11-9-20(2)10-12-21/h4-17,19H,3,18H2,1-2H3/b26-17-

InChIKey

HHIKMNRVJKWJBM-ONUIUJJFSA-N

Compound name

(5Z)-5-[[3-(4-ethoxyphenyl)-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]+	512.14610	224.9
[M+Na]+	534.12804	235.1
[M-H]-	510.13154	237.8
[M+NH4]+	529.17264	232.3
[M+K]+	550.10198	225.1
[M+H-H2O]+	494.13608	215.9
[M+HCOO]-	556.13702	234.8
[M+CH3COO]-	570.15267	232.8
[M+Na-2H]-	532.11349	216.0
[M]+	511.13827	228.9
[M]-	511.13937	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.14610

224.9

[M+Na]+

534.12804

235.1

[M-H]-

510.13154

237.8

[M+NH4]+

529.17264

232.3

[M+K]+

550.10198

225.1

[M+H-H2O]+

494.13608

215.9

[M+HCOO]-

556.13702

234.8

[M+CH3COO]-

570.15267

232.8

[M+Na-2H]-

532.11349

216.0

[M]+

511.13827

228.9

[M]-

511.13937

228.9

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

623934-82-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe