CID 16429140

623940-35-2

Structural Information

Molecular Formula
C27H29N3OS2
SMILES
CCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C27H29N3OS2/c1-2-3-4-5-6-13-18-29-26(31)24(33-27(29)32)19-22-20-30(23-16-11-8-12-17-23)28-25(22)21-14-9-7-10-15-21/h7-12,14-17,19-20H,2-6,13,18H2,1H3/b24-19-
InChIKey
ZPUDENWDZVXBGA-CLCOLTQESA-N
Compound name
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.1752 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.18248 214.9
[M+Na]+ 498.16442 227.9
[M+NH4]+ 493.20902 221.7
[M+K]+ 514.13836 217.6
[M-H]- 474.16792 220.9
[M+Na-2H]- 496.14987 221.3
[M]+ 475.17465 219.4
[M]- 475.17575 219.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.