CID 1978442

623934-80-5

Structural Information

Molecular Formula
C30H27N3OS2
SMILES
CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=C(C=C(C=C4C)C)C)C5=CC=CC=C5)/SC2=S
InChI
InChI=1S/C30H27N3OS2/c1-19-10-12-23(13-11-19)17-32-29(34)26(36-30(32)35)16-24-18-33(25-8-6-5-7-9-25)31-28(24)27-21(3)14-20(2)15-22(27)4/h5-16,18H,17H2,1-4H3/b26-16-
InChIKey
MROXSKXPUPXVKN-QQXSKIMKSA-N
Compound name
(5Z)-3-[(4-methylphenyl)methyl]-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

509.15955 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.16683 226.1
[M+Na]+ 532.14877 237.6
[M-H]- 508.15227 239.4
[M+NH4]+ 527.19337 234.2
[M+K]+ 548.12271 226.8
[M+H-H2O]+ 492.15681 217.4
[M+HCOO]- 554.15775 235.3
[M+CH3COO]- 568.17340 234.4
[M+Na-2H]- 530.13422 215.1
[M]+ 509.15900 230.0
[M]- 509.16010 230.0
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.