CID 24846830

Brn 5567437

Structural Information

Molecular Formula
C12H8ClN3OS
SMILES
CC1=NN=C2N1C(=O)/C(=C\C3=CC=C(C=C3)Cl)/S2
InChI
InChI=1S/C12H8ClN3OS/c1-7-14-15-12-16(7)11(17)10(18-12)6-8-2-4-9(13)5-3-8/h2-6H,1H3/b10-6+
InChIKey
PQRFAPQZLRJIAG-UXBLZVDNSA-N
Compound name
(6E)-6-[(4-chlorophenyl)methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.00766 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.01494 159.4
[M+Na]+ 299.99688 175.4
[M+NH4]+ 295.04148 168.1
[M+K]+ 315.97082 168.7
[M-H]- 276.00038 162.2
[M+Na-2H]- 297.98233 166.2
[M]+ 277.00711 163.3
[M]- 277.00821 163.3
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.