CID 21698083

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

Structural Information

Molecular Formula
C4H6ClN3
SMILES
CC1=NC(=NN1)CCl
InChI
InChI=1S/C4H6ClN3/c1-3-6-4(2-5)8-7-3/h2H2,1H3,(H,6,7,8)
InChIKey
XXMNXHIONXLAIT-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5-methyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

131.02502 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.032296 122.8
[M+Na]+ 154.014238 133.4
[M-H]- 130.017744 121.1
[M+NH4]+ 149.058843 142.9
[M+K]+ 169.988178 130.1
[M+H-H2O]+ 114.022280 116.1
[M+HCOO]- 176.023221 139.4
[M+CH3COO]- 190.038871 167.1
[M+Na-2H]- 151.999686 129.3
[M]+ 131.02447142 123.1
[M]- 131.02556858 123.1
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

patents stripe