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]+ 174.042856 133.0
[M+Na]+ 196.024798 143.1
[M-H]- 172.028304 132.6
[M+NH4]+ 191.069403 151.9
[M+K]+ 211.998738 140.5
[M+H-H2O]+ 156.032840 125.7
[M+HCOO]- 218.033781 149.9
[M+CH3COO]- 232.049431 177.6
[M+Na-2H]- 194.010246 137.7
[M]+ 173.03503142 136.0
[M]- 173.03612858 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.