CID 6535447

623935-10-4

Structural Information

Molecular Formula
C31H25N5O3S
SMILES
CC1=C(C=CC(=C1)OCC=C)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OC)S3)C6=CC=CC=C6
InChI
InChI=1S/C31H25N5O3S/c1-4-16-39-25-14-15-26(20(2)17-25)28-22(19-35(33-28)23-8-6-5-7-9-23)18-27-30(37)36-31(40-27)32-29(34-36)21-10-12-24(38-3)13-11-21/h4-15,17-19H,1,16H2,2-3H3/b27-18-
InChIKey
DKENPBJBWAWCQS-IMRQLAEWSA-N
Compound name
(5Z)-2-(4-methoxyphenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.1678 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.17508 231.9
[M+Na]+ 570.15702 250.5
[M+NH4]+ 565.20162 237.3
[M+K]+ 586.13096 244.3
[M-H]- 546.16052 239.7
[M+Na-2H]- 568.14247 242.1
[M]+ 547.16725 237.5
[M]- 547.16835 237.5
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.