CID 75480555

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

Structural Information

Molecular Formula
C8H12ClN3
SMILES
CN1C(=NN=C1C2CCC2)CCl
InChI
InChI=1S/C8H12ClN3/c1-12-7(5-9)10-11-8(12)6-3-2-4-6/h6H,2-5H2,1H3
InChIKey
QYUGFBUKMNPNDJ-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.07198 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.079256 132.9
[M+Na]+ 208.061198 141.7
[M-H]- 184.064704 135.3
[M+NH4]+ 203.105803 145.3
[M+K]+ 224.035138 141.0
[M+H-H2O]+ 168.069240 120.5
[M+HCOO]- 230.070181 148.3
[M+CH3COO]- 244.085831 184.3
[M+Na-2H]- 206.046646 137.0
[M]+ 185.07143142 142.7
[M]- 185.07252858 142.7
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.