CID 323303

Fac43qq4a2

Structural Information

Molecular Formula
C17H11N3OS
SMILES
C1=CC=C(C=C1)C=C2C(=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
InChIKey
VEBNZNYQRULYBZ-UHFFFAOYSA-N
Compound name
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

2
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]+ 306.069576 169.5
[M+Na]+ 328.051518 183.0
[M-H]- 304.055024 178.5
[M+NH4]+ 323.096123 186.1
[M+K]+ 344.025458 175.9
[M+H-H2O]+ 288.059560 161.4
[M+HCOO]- 350.060501 189.2
[M+CH3COO]- 364.076151 182.5
[M+Na-2H]- 326.036966 170.9
[M]+ 305.06175142 174.3
[M]- 305.06284858 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.