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]+ 185.10330 140.2
[M+Na]+ 207.08524 147.5
[M-H]- 183.08874 138.6
[M+NH4]+ 202.12984 156.5
[M+K]+ 223.05918 146.6
[M+H-H2O]+ 167.09328 132.5
[M+HCOO]- 229.09422 158.9
[M+CH3COO]- 243.10987 182.3
[M+Na-2H]- 205.07069 141.7
[M]+ 184.09547 138.7
[M]- 184.09657 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.