CID 2186360

(5e)-5-(3-chlorobenzylidene)-2-(4-methylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C18H12ClN3OS
SMILES
CC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC(=CC=C4)Cl)/SC3=N2
InChI
InChI=1S/C18H12ClN3OS/c1-11-5-7-13(8-6-11)16-20-18-22(21-16)17(23)15(24-18)10-12-3-2-4-14(19)9-12/h2-10H,1H3/b15-10+
InChIKey
MCQYIGLGKXFUJO-XNTDXEJSSA-N
Compound name
(5E)-5-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-[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

353.03897 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04625 182.7
[M+Na]+ 376.02819 197.9
[M-H]- 352.03169 192.0
[M+NH4]+ 371.07279 198.7
[M+K]+ 392.00213 189.4
[M+H-H2O]+ 336.03623 174.9
[M+HCOO]- 398.03717 197.1
[M+CH3COO]- 412.05282 195.3
[M+Na-2H]- 374.01364 181.5
[M]+ 353.03842 190.6
[M]- 353.03952 190.6
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.