CID 16429490

623934-78-1

Structural Information

Molecular Formula
C30H25N3O3S2
SMILES
COC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC=C(C=C4)OCC=C)C5=CC=CC=C5)/SC2=S
InChI
InChI=1S/C30H25N3O3S2/c1-3-17-36-26-15-11-22(12-16-26)28-23(20-33(31-28)24-7-5-4-6-8-24)18-27-29(34)32(30(37)38-27)19-21-9-13-25(35-2)14-10-21/h3-16,18,20H,1,17,19H2,2H3/b27-18-
InChIKey
WYZDBTNLAVBJTG-IMRQLAEWSA-N
Compound name
(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)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

539.1337 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.14098 231.8
[M+Na]+ 562.12292 241.2
[M-H]- 538.12642 244.4
[M+NH4]+ 557.16752 237.7
[M+K]+ 578.09686 231.3
[M+H-H2O]+ 522.13096 222.6
[M+HCOO]- 584.13190 241.7
[M+CH3COO]- 598.14755 239.0
[M+Na-2H]- 560.10837 222.8
[M]+ 539.13315 236.6
[M]- 539.13425 236.6
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.