CID 6185991

623934-87-2

Structural Information

Molecular Formula
C28H31N3O3S2
SMILES
CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCOC)C4=CC=CC=C4)OCC(C)C
InChI
InChI=1S/C28H31N3O3S2/c1-19(2)18-34-24-12-11-21(15-20(24)3)26-22(17-31(29-26)23-9-6-5-7-10-23)16-25-27(32)30(28(35)36-25)13-8-14-33-4/h5-7,9-12,15-17,19H,8,13-14,18H2,1-4H3/b25-16-
InChIKey
FREYWWNBTMNLGD-XYGWBWBKSA-N
Compound name
(5Z)-3-(3-methoxypropyl)-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

521.18066 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.18794 226.7
[M+Na]+ 544.16988 238.7
[M+NH4]+ 539.21448 232.0
[M+K]+ 560.14382 230.4
[M-H]- 520.17338 231.7
[M+Na-2H]- 542.15533 231.4
[M]+ 521.18011 230.6
[M]- 521.18121 230.6
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.