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]+ 174.079256 138.3
[M+Na]+ 196.061198 148.1
[M-H]- 172.064704 136.6
[M+NH4]+ 191.105803 156.9
[M+K]+ 212.035138 144.3
[M+H-H2O]+ 156.069240 131.7
[M+HCOO]- 218.070181 152.3
[M+CH3COO]- 232.085831 175.7
[M+Na-2H]- 194.046646 143.7
[M]+ 173.07143142 139.0
[M]- 173.07252858 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.