CID 5704241

58755-07-0

Structural Information

Molecular Formula
C17H11N3OS
SMILES
C1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=CC=C4)S2
InChI
InChI=1S/C17H11N3OS/c21-16-14(11-12-7-3-1-4-8-12)22-17-18-15(19-20(16)17)13-9-5-2-6-10-13/h1-11H/b14-11+
InChIKey
VEBNZNYQRULYBZ-SDNWHVSQSA-N
Compound name
(5E)-5-benzylidene-2-phenyl-[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

305.0623 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.06958 169.5
[M+Na]+ 328.05152 183.0
[M-H]- 304.05502 178.5
[M+NH4]+ 323.09612 186.1
[M+K]+ 344.02546 175.9
[M+H-H2O]+ 288.05956 161.4
[M+HCOO]- 350.06050 189.2
[M+CH3COO]- 364.07615 182.5
[M+Na-2H]- 326.03697 170.9
[M]+ 305.06175 174.3
[M]- 305.06285 174.3
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.