CID 65615062

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

Structural Information

Molecular Formula
C7H12ClN3
SMILES
CC(C)CN1C(=NC=N1)CCl
InChI
InChI=1S/C7H12ClN3/c1-6(2)4-11-7(3-8)9-5-10-11/h5-6H,3-4H2,1-2H3
InChIKey
OMXUSSPMGKOBBC-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.07198 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.07926 135.8
[M+Na]+ 196.06120 145.4
[M-H]- 172.06470 135.3
[M+NH4]+ 191.10580 154.9
[M+K]+ 212.03514 142.6
[M+H-H2O]+ 156.06924 128.4
[M+HCOO]- 218.07018 152.0
[M+CH3COO]- 232.08583 179.5
[M+Na-2H]- 194.04665 140.1
[M]+ 173.07143 138.5
[M]- 173.07253 138.5
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.