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 229.1
[M+Na]+ 556.16988 237.0
[M-H]- 532.17338 242.9
[M+NH4]+ 551.21448 236.4
[M+K]+ 572.14382 231.0
[M+H-H2O]+ 516.17792 223.0
[M+HCOO]- 578.17886 236.2
[M+CH3COO]- 592.19451 236.6
[M+Na-2H]- 554.15533 215.8
[M]+ 533.18011 233.5
[M]- 533.18121 233.5
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.