CID 1590356

623935-38-6

Structural Information

Molecular Formula
C25H17N5O2S2
SMILES
COC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CN(N=C4C5=CC=CS5)C6=CC=CC=C6)/SC3=N2
InChI
InChI=1S/C25H17N5O2S2/c1-32-19-11-9-16(10-12-19)23-26-25-30(28-23)24(31)21(34-25)14-17-15-29(18-6-3-2-4-7-18)27-22(17)20-8-5-13-33-20/h2-15H,1H3/b21-14-
InChIKey
CXEVCISNQZLPBJ-STZFKDTASA-N
Compound name
(5Z)-2-(4-methoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-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

483.08237 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.08965 211.7
[M+Na]+ 506.07159 228.4
[M-H]- 482.07509 227.7
[M+NH4]+ 501.11619 223.4
[M+K]+ 522.04553 221.4
[M+H-H2O]+ 466.07963 206.6
[M+HCOO]- 528.08057 228.2
[M+CH3COO]- 542.09622 223.4
[M+Na-2H]- 504.05704 204.6
[M]+ 483.08182 222.9
[M]- 483.08292 222.9
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.