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]+ 188.058516 137.3
[M+Na]+ 210.040458 148.0
[M-H]- 186.043964 137.2
[M+NH4]+ 205.085063 156.0
[M+K]+ 226.014398 145.0
[M+H-H2O]+ 170.048500 130.2
[M+HCOO]- 232.049441 153.9
[M+CH3COO]- 246.065091 181.7
[M+Na-2H]- 208.025906 140.8
[M]+ 187.05069142 141.1
[M]- 187.05178858 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.