CID 2129798

(5e)-5-[(3-mesityl-1-phenyl-1h-pyrazol-4-yl)methylene]-3-pentyl-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C27H29N3OS2
SMILES
CCCCCN1C(=O)/C(=C\C2=CN(N=C2C3=C(C=C(C=C3C)C)C)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C27H29N3OS2/c1-5-6-10-13-29-26(31)23(33-27(29)32)16-21-17-30(22-11-8-7-9-12-22)28-25(21)24-19(3)14-18(2)15-20(24)4/h7-9,11-12,14-17H,5-6,10,13H2,1-4H3/b23-16+
InChIKey
RAWKWRKWWVIIIC-XQNSMLJCSA-N
Compound name
(5E)-3-pentyl-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-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

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.18248 216.8
[M+Na]+ 498.16442 227.5
[M-H]- 474.16792 226.8
[M+NH4]+ 493.20902 226.6
[M+K]+ 514.13836 217.4
[M+H-H2O]+ 458.17246 208.8
[M+HCOO]- 520.17340 225.6
[M+CH3COO]- 534.18905 225.2
[M+Na-2H]- 496.14987 205.7
[M]+ 475.17465 221.8
[M]- 475.17575 221.8
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.