CID 47003027

3-(chloromethyl)-4-ethyl-5-methyl-4h-1,2,4-triazole hydrochloride

Structural Information

Molecular Formula
C6H10ClN3
SMILES
CCN1C(=NN=C1CCl)C
InChI
InChI=1S/C6H10ClN3/c1-3-10-5(2)8-9-6(10)4-7/h3-4H2,1-2H3
InChIKey
PMCGOOOQEXADJB-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

159.05632 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.06360 131.0
[M+Na]+ 182.04554 142.2
[M-H]- 158.04904 130.8
[M+NH4]+ 177.09014 151.0
[M+K]+ 198.01948 139.2
[M+H-H2O]+ 142.05358 124.0
[M+HCOO]- 204.05452 148.5
[M+CH3COO]- 218.07017 176.8
[M+Na-2H]- 180.03099 136.2
[M]+ 159.05577 134.3
[M]- 159.05687 134.3
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.