CID 82406721

2-(4-amino-2h-1,2,3-triazol-2-yl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C7H12N4O2
SMILES
CC(C)C(C(=O)O)N1N=CC(=N1)N
InChI
InChI=1S/C7H12N4O2/c1-4(2)6(7(12)13)11-9-3-5(8)10-11/h3-4,6H,1-2H3,(H2,8,10)(H,12,13)
InChIKey
QBFLIUCCIAAQCM-UHFFFAOYSA-N
Compound name
2-(4-aminotriazol-2-yl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.09602 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.103296 140.2
[M+Na]+ 207.085238 147.5
[M-H]- 183.088744 138.6
[M+NH4]+ 202.129843 156.5
[M+K]+ 223.059178 146.6
[M+H-H2O]+ 167.093280 132.5
[M+HCOO]- 229.094221 158.9
[M+CH3COO]- 243.109871 182.3
[M+Na-2H]- 205.070686 141.7
[M]+ 184.09547142 138.7
[M]- 184.09656858 138.7
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.