CID 75481316

Tert-butyl 3-amino-1h-1,2,4-triazole-1-carboxylate

Structural Information

Molecular Formula
C7H12N4O2
SMILES
CC(C)(C)OC(=O)N1C=NC(=N1)N
InChI
InChI=1S/C7H12N4O2/c1-7(2,3)13-6(12)11-4-9-5(8)10-11/h4H,1-3H3,(H2,8,10)
InChIKey
FJXSRCUWKNZLHE-UHFFFAOYSA-N
Compound name
tert-butyl 3-amino-1,2,4-triazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

184.09602 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.10330 140.7
[M+Na]+ 207.08524 149.6
[M-H]- 183.08874 140.7
[M+NH4]+ 202.12984 158.2
[M+K]+ 223.05918 149.0
[M+H-H2O]+ 167.09328 133.5
[M+HCOO]- 229.09422 161.3
[M+CH3COO]- 243.10987 181.3
[M+Na-2H]- 205.07069 145.8
[M]+ 184.09547 141.5
[M]- 184.09657 141.5
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