CID 1980437

623934-92-9

Structural Information

Molecular Formula
C30H33N3O2S2
SMILES
CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCCC4)C5=CC=CC=C5)OCC(C)C
InChI
InChI=1S/C30H33N3O2S2/c1-20(2)19-35-26-15-14-22(16-21(26)3)28-23(18-32(31-28)24-10-6-4-7-11-24)17-27-29(34)33(30(36)37-27)25-12-8-5-9-13-25/h4,6-7,10-11,14-18,20,25H,5,8-9,12-13,19H2,1-3H3/b27-17-
InChIKey
DDPPCIFXZOQSLL-PKAZHMFMSA-N
Compound name
(5Z)-3-cyclohexyl-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-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

531.2014 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.20868 225.0
[M+Na]+ 554.19062 237.4
[M+NH4]+ 549.23522 231.6
[M+K]+ 570.16456 228.6
[M-H]- 530.19412 232.5
[M+Na-2H]- 552.17607 231.6
[M]+ 531.20085 229.8
[M]- 531.20195 229.8
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.