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]+ 186.07926 132.9
[M+Na]+ 208.06120 141.7
[M-H]- 184.06470 135.3
[M+NH4]+ 203.10580 145.3
[M+K]+ 224.03514 141.0
[M+H-H2O]+ 168.06924 120.5
[M+HCOO]- 230.07018 148.3
[M+CH3COO]- 244.08583 184.3
[M+Na-2H]- 206.04665 137.0
[M]+ 185.07143 142.7
[M]- 185.07253 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.