CID 121552354

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

Structural Information

Molecular Formula
C6H8ClN3O
SMILES
CCN1N=CC(=N1)C(=O)CCl
InChI
InChI=1S/C6H8ClN3O/c1-2-10-8-4-5(9-10)6(11)3-7/h4H,2-3H2,1H3
InChIKey
KVYAYGLQZJMFCX-UHFFFAOYSA-N
Compound name
2-chloro-1-(2-ethyltriazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.03558 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.04286 133.0
[M+Na]+ 196.02480 143.1
[M-H]- 172.02830 132.6
[M+NH4]+ 191.06940 151.9
[M+K]+ 211.99874 140.5
[M+H-H2O]+ 156.03284 125.7
[M+HCOO]- 218.03378 149.9
[M+CH3COO]- 232.04943 177.6
[M+Na-2H]- 194.01025 137.7
[M]+ 173.03503 136.0
[M]- 173.03613 136.0
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.