CID 16429173

623940-50-1

Structural Information

Molecular Formula
C31H27N3O2S2
SMILES
CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=C(C=C(C=C4)OCC=C)C)C5=CC=CC=C5)/SC2=S
InChI
InChI=1S/C31H27N3O2S2/c1-4-16-36-26-14-15-27(22(3)17-26)29-24(20-34(32-29)25-8-6-5-7-9-25)18-28-30(35)33(31(37)38-28)19-23-12-10-21(2)11-13-23/h4-15,17-18,20H,1,16,19H2,2-3H3/b28-18-
InChIKey
XUIRDAHWZHZVJP-VEILYXNESA-N
Compound name
(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.1545 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.16178 230.3
[M+Na]+ 560.14372 245.8
[M+NH4]+ 555.18832 236.7
[M+K]+ 576.11766 235.2
[M-H]- 536.14722 238.4
[M+Na-2H]- 558.12917 238.5
[M]+ 537.15395 235.8
[M]- 537.15505 235.8
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.