CID 6533169

623935-24-0

Structural Information

Molecular Formula
C31H27N5O3S
SMILES
CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OC)S3)C6=CC=CC=C6)OC(C)C
InChI
InChI=1S/C31H27N5O3S/c1-19(2)39-26-15-12-22(16-20(26)3)28-23(18-35(33-28)24-8-6-5-7-9-24)17-27-30(37)36-31(40-27)32-29(34-36)21-10-13-25(38-4)14-11-21/h5-19H,1-4H3/b27-17-
InChIKey
NWXCFCBMMZYIGU-PKAZHMFMSA-N
Compound name
(5Z)-2-(4-methoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-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

549.1835 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.19078 231.1
[M+Na]+ 572.17272 249.3
[M+NH4]+ 567.21732 236.6
[M+K]+ 588.14666 244.0
[M-H]- 548.17622 238.9
[M+Na-2H]- 570.15817 241.2
[M]+ 549.18295 236.6
[M]- 549.18405 236.6
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.