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]+ 132.032296 123.0
[M+Na]+ 154.014238 132.4
[M-H]- 130.017744 121.1
[M+NH4]+ 149.058843 142.6
[M+K]+ 169.988178 129.5
[M+H-H2O]+ 114.022280 116.0
[M+HCOO]- 176.023221 138.6
[M+CH3COO]- 190.038871 166.8
[M+Na-2H]- 151.999686 129.0
[M]+ 131.02447142 122.3
[M]- 131.02556858 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