CID 15745252

3-tert-butyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C6H11N3
SMILES
CC(C)(C)C1=NC=NN1
InChI
InChI=1S/C6H11N3/c1-6(2,3)5-7-4-8-9-5/h4H,1-3H3,(H,7,8,9)
InChIKey
OKQVUMMFRMUJMX-UHFFFAOYSA-N
Compound name
5-tert-butyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

978
Patents

125.0953 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.102576 127.7
[M+Na]+ 148.084518 136.5
[M-H]- 124.088024 126.2
[M+NH4]+ 143.129123 147.2
[M+K]+ 164.058458 135.0
[M+H-H2O]+ 108.092560 120.9
[M+HCOO]- 170.093501 146.9
[M+CH3COO]- 184.109151 167.7
[M+Na-2H]- 146.069966 135.0
[M]+ 125.09475142 126.3
[M]- 125.09584858 126.3
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

patents stripe