CID 16790688

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

Structural Information

Molecular Formula
C5H8ClN3
SMILES
C1=NN(C=N1)CCCCl
InChI
InChI=1S/C5H8ClN3/c6-2-1-3-9-5-7-4-8-9/h4-5H,1-3H2
InChIKey
BRPMWJHBNGWLHY-UHFFFAOYSA-N
Compound name
1-(3-chloropropyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

145.04068 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.047956 126.6
[M+Na]+ 168.029898 136.2
[M-H]- 144.033404 125.7
[M+NH4]+ 163.074503 146.4
[M+K]+ 184.003838 133.7
[M+H-H2O]+ 128.037940 119.0
[M+HCOO]- 190.038881 144.3
[M+CH3COO]- 204.054531 171.7
[M+Na-2H]- 166.015346 133.7
[M]+ 145.04013142 128.7
[M]- 145.04122858 128.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe