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

41
Patents

145.04068 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.04796 126.6
[M+Na]+ 168.02990 136.2
[M-H]- 144.03340 125.7
[M+NH4]+ 163.07450 146.4
[M+K]+ 184.00384 133.7
[M+H-H2O]+ 128.03794 119.0
[M+HCOO]- 190.03888 144.3
[M+CH3COO]- 204.05453 171.7
[M+Na-2H]- 166.01535 133.7
[M]+ 145.04013 128.7
[M]- 145.04123 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