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 234.3
[M+Na]+ 570.15702 247.6
[M-H]- 546.16052 248.7
[M+NH4]+ 565.20162 239.9
[M+K]+ 586.13096 238.5
[M+H-H2O]+ 530.16506 224.3
[M+HCOO]- 592.16600 251.3
[M+CH3COO]- 606.18165 243.1
[M+Na-2H]- 568.14247 227.2
[M]+ 547.16725 245.0
[M]- 547.16835 245.0
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.