CID 5787598

623936-45-8

Structural Information

Molecular Formula
C29H27N3O3S2
SMILES
CC1=C(C=CC=C1OCC(C)C)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CO4)C5=CC=CC=C5
InChI
InChI=1S/C29H27N3O3S2/c1-19(2)18-35-25-13-7-12-24(20(25)3)27-21(16-32(30-27)22-9-5-4-6-10-22)15-26-28(33)31(29(36)37-26)17-23-11-8-14-34-23/h4-16,19H,17-18H2,1-3H3/b26-15-
InChIKey
FUHYCIZAMRLZDT-YSMPRRRNSA-N
Compound name
(5Z)-3-(furan-2-ylmethyl)-5-[[3-[2-methyl-3-(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

529.1494 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.15668 224.4
[M+Na]+ 552.13862 238.6
[M+NH4]+ 547.18322 230.5
[M+K]+ 568.11256 232.2
[M-H]- 528.14212 232.9
[M+Na-2H]- 550.12407 231.4
[M]+ 529.14885 229.8
[M]- 529.14995 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.