PubChemLite - 624724-05-6 (C32H38ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)Cl)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C32H38ClN3O2S2/c1-3-4-5-6-7-8-9-10-11-15-20-35-31(37)29(40-32(35)39)22-25-23-36(26-16-13-12-14-17-26)34-30(25)24-18-19-28(38-2)27(33)21-24/h12-14,16-19,21-23H,3-11,15,20H2,1-2H3/b29-22-

InChIKey

MBHMKRITKQYVBT-IADYIPOJSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-dodecyl-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]+	596.21668	246.2
[M+Na]+	618.19862	253.6
[M-H]-	594.20212	254.7
[M+NH4]+	613.24322	251.5
[M+K]+	634.17256	242.6
[M+H-H2O]+	578.20666	237.0
[M+HCOO]-	640.20760	249.0
[M+CH3COO]-	654.22325	253.8
[M+Na-2H]-	616.18407	233.7
[M]+	595.20885	255.3
[M]-	595.20995	255.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.21668

246.2

[M+Na]+

618.19862

253.6

[M-H]-

594.20212

254.7

[M+NH4]+

613.24322

251.5

[M+K]+

634.17256

242.6

[M+H-H2O]+

578.20666

237.0

[M+HCOO]-

640.20760

249.0

[M+CH3COO]-

654.22325

253.8

[M+Na-2H]-

616.18407

233.7

[M]+

595.20885

255.3

[M]-

595.20995

255.3

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

624724-05-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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