CID 498453

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

Structural Information

Molecular Formula
C6H11N3
SMILES
CC(C)(C)N1C=NC=N1
InChI
InChI=1S/C6H11N3/c1-6(2,3)9-5-7-4-8-9/h4-5H,1-3H3
InChIKey
RMEWUNSSPFOXLH-UHFFFAOYSA-N
Compound name
1-tert-butyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

673
Patents

125.0953 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.10258 126.7
[M+Na]+ 148.08452 135.9
[M-H]- 124.08802 126.6
[M+NH4]+ 143.12912 147.0
[M+K]+ 164.05846 135.3
[M+H-H2O]+ 108.09256 119.7
[M+HCOO]- 170.09350 147.4
[M+CH3COO]- 184.10915 170.4
[M+Na-2H]- 146.06997 134.5
[M]+ 125.09475 127.2
[M]- 125.09585 127.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe