CID 71757857

5-(chloromethyl)-3-cyclopropyl-1h-1,2,4-triazole hydrochloride

Structural Information

Molecular Formula
C6H8ClN3
SMILES
C1CC1C2=NNC(=N2)CCl
InChI
InChI=1S/C6H8ClN3/c7-3-5-8-6(10-9-5)4-1-2-4/h4H,1-3H2,(H,8,9,10)
InChIKey
TYKCWQQWRUPLGH-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-cyclopropyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

157.04068 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.047956 135.4
[M+Na]+ 180.029898 146.8
[M-H]- 156.033404 137.3
[M+NH4]+ 175.074503 149.3
[M+K]+ 196.003838 141.3
[M+H-H2O]+ 140.037940 127.4
[M+HCOO]- 202.038881 151.9
[M+CH3COO]- 216.054531 147.7
[M+Na-2H]- 178.015346 140.5
[M]+ 157.04013142 137.1
[M]- 157.04122858 137.1
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

No patent data available for this compound.