CID 121552356

2-chloro-1-(2-ethyl-5-methyl-2h-1,2,3-triazol-4-yl)ethan-1-one

Structural Information

Molecular Formula
C7H10ClN3O
SMILES
CCN1N=C(C(=N1)C(=O)CCl)C
InChI
InChI=1S/C7H10ClN3O/c1-3-11-9-5(2)7(10-11)6(12)4-8/h3-4H2,1-2H3
InChIKey
ZDIQPKSEBWRQLD-UHFFFAOYSA-N
Compound name
2-chloro-1-(2-ethyl-5-methyltriazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.05124 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.05852 137.3
[M+Na]+ 210.04046 148.0
[M-H]- 186.04396 137.2
[M+NH4]+ 205.08506 156.0
[M+K]+ 226.01440 145.0
[M+H-H2O]+ 170.04850 130.2
[M+HCOO]- 232.04944 153.9
[M+CH3COO]- 246.06509 181.7
[M+Na-2H]- 208.02591 140.8
[M]+ 187.05069 141.1
[M]- 187.05179 141.1
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.