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]+ 160.063596 131.0
[M+Na]+ 182.045538 142.2
[M-H]- 158.049044 130.8
[M+NH4]+ 177.090143 151.0
[M+K]+ 198.019478 139.2
[M+H-H2O]+ 142.053580 124.0
[M+HCOO]- 204.054521 148.5
[M+CH3COO]- 218.070171 176.8
[M+Na-2H]- 180.030986 136.2
[M]+ 159.05577142 134.3
[M]- 159.05686858 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.