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

35
Patents

131.02502 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.03230 122.8
[M+Na]+ 154.01424 133.4
[M-H]- 130.01774 121.1
[M+NH4]+ 149.05884 142.9
[M+K]+ 169.98818 130.1
[M+H-H2O]+ 114.02228 116.1
[M+HCOO]- 176.02322 139.4
[M+CH3COO]- 190.03887 167.1
[M+Na-2H]- 151.99969 129.3
[M]+ 131.02447 123.1
[M]- 131.02557 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