CID 112756598

2-chloro-1-(2-methyl-2h-1,2,3-triazol-4-yl)ethan-1-one

Structural Information

Molecular Formula
C5H6ClN3O
SMILES
CN1N=CC(=N1)C(=O)CCl
InChI
InChI=1S/C5H6ClN3O/c1-9-7-3-4(8-9)5(10)2-6/h3H,2H2,1H3
InChIKey
MZIXBUBEWDFBQA-UHFFFAOYSA-N
Compound name
2-chloro-1-(2-methyltriazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

159.01994 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.027216 128.3
[M+Na]+ 182.009158 138.9
[M-H]- 158.012664 128.2
[M+NH4]+ 177.053763 147.8
[M+K]+ 197.983098 136.5
[M+H-H2O]+ 142.017200 121.3
[M+HCOO]- 204.018141 145.6
[M+CH3COO]- 218.033791 174.6
[M+Na-2H]- 179.994606 133.7
[M]+ 159.01939142 131.0
[M]- 159.02048858 131.0
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.