CID 6515760

623935-09-1

Structural Information

Molecular Formula
C31H27N5O3S
SMILES
CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OC)S3)C6=CC=CC=C6)C
InChI
InChI=1S/C31H27N5O3S/c1-4-16-39-26-15-12-22(17-20(26)2)28-23(19-35(33-28)24-8-6-5-7-9-24)18-27-30(37)36-31(40-27)32-29(34-36)21-10-13-25(38-3)14-11-21/h5-15,17-19H,4,16H2,1-3H3/b27-18-
InChIKey
BMHARFSRYJVIOV-IMRQLAEWSA-N
Compound name
(5Z)-2-(4-methoxyphenyl)-5-[[3-(3-methyl-4-propoxyphenyl)-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

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.19078 232.5
[M+Na]+ 572.17272 251.1
[M+NH4]+ 567.21732 238.2
[M+K]+ 588.14666 245.0
[M-H]- 548.17622 240.5
[M+Na-2H]- 570.15817 242.8
[M]+ 549.18295 238.2
[M]- 549.18405 238.2
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.