CID 5942748

623934-89-4

Structural Information

Molecular Formula
C29H31N3O3S2
SMILES
CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4CCCO4)C5=CC=CC=C5)OCC(C)C
InChI
InChI=1S/C29H31N3O3S2/c1-19(2)18-35-25-12-11-21(14-20(25)3)27-22(16-32(30-27)23-8-5-4-6-9-23)15-26-28(33)31(29(36)37-26)17-24-10-7-13-34-24/h4-6,8-9,11-12,14-16,19,24H,7,10,13,17-18H2,1-3H3/b26-15-
InChIKey
JSJMSENEQRCEHL-YSMPRRRNSA-N
Compound name
(5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.18066 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.18794 225.1
[M+Na]+ 556.16988 236.7
[M+NH4]+ 551.21448 231.1
[M+K]+ 572.14382 231.1
[M-H]- 532.17338 233.0
[M+Na-2H]- 554.15533 230.1
[M]+ 533.18011 229.8
[M]- 533.18121 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.