CID 6516705

623935-19-3

Structural Information

Molecular Formula
C32H29N5O3S
SMILES
CCCCOC1=CC(=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/C32H29N5O3S/c1-4-5-17-40-26-15-16-27(21(2)18-26)29-23(20-36(34-29)24-9-7-6-8-10-24)19-28-31(38)37-32(41-28)33-30(35-37)22-11-13-25(39-3)14-12-22/h6-16,18-20H,4-5,17H2,1-3H3/b28-19-
InChIKey
WZPAAVPAOFGLMS-USHMODERSA-N
Compound name
(5Z)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[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

563.1991 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.20638 236.6
[M+Na]+ 586.18832 255.0
[M+NH4]+ 581.23292 242.1
[M+K]+ 602.16226 248.7
[M-H]- 562.19182 244.5
[M+Na-2H]- 584.17377 246.6
[M]+ 563.19855 242.2
[M]- 563.19965 242.2
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.