CID 53949845

3-(1-chloroethyl)-4h-1,2,4-triazole hydrochloride

Structural Information

Molecular Formula
C4H6ClN3
SMILES
CC(C1=NC=NN1)Cl
InChI
InChI=1S/C4H6ClN3/c1-3(5)4-6-2-7-8-4/h2-3H,1H3,(H,6,7,8)
InChIKey
JDPVHATWHXJFJM-UHFFFAOYSA-N
Compound name
5-(1-chloroethyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
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 123.0
[M+Na]+ 154.01424 132.4
[M-H]- 130.01774 121.1
[M+NH4]+ 149.05884 142.6
[M+K]+ 169.98818 129.5
[M+H-H2O]+ 114.02228 116.0
[M+HCOO]- 176.02322 138.6
[M+CH3COO]- 190.03887 166.8
[M+Na-2H]- 151.99969 129.0
[M]+ 131.02447 122.3
[M]- 131.02557 122.3
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

patents stripe