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

990
Patents

125.0953 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.10258 127.7
[M+Na]+ 148.08452 136.5
[M-H]- 124.08802 126.2
[M+NH4]+ 143.12912 147.2
[M+K]+ 164.05846 135.0
[M+H-H2O]+ 108.09256 120.9
[M+HCOO]- 170.09350 146.9
[M+CH3COO]- 184.10915 167.7
[M+Na-2H]- 146.06997 135.0
[M]+ 125.09475 126.3
[M]- 125.09585 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