CID 79600816

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

Structural Information

Molecular Formula
C7H12ClN3
SMILES
CC(C)(C)C1=NNC(=N1)CCl
InChI
InChI=1S/C7H12ClN3/c1-7(2,3)6-9-5(4-8)10-11-6/h4H2,1-3H3,(H,9,10,11)
InChIKey
PBBHDGPCPSLOKE-UHFFFAOYSA-N
Compound name
3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.07198 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.07926 138.3
[M+Na]+ 196.06120 148.1
[M-H]- 172.06470 136.6
[M+NH4]+ 191.10580 156.9
[M+K]+ 212.03514 144.3
[M+H-H2O]+ 156.06924 131.7
[M+HCOO]- 218.07018 152.3
[M+CH3COO]- 232.08583 175.7
[M+Na-2H]- 194.04665 143.7
[M]+ 173.07143 139.0
[M]- 173.07253 139.0
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.