CID 2766760

2-methyl-2-(1h-1,2,4-triazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C6H9N3O2
SMILES
CC(C)(C(=O)O)N1C=NC=N1
InChI
InChI=1S/C6H9N3O2/c1-6(2,5(10)11)9-4-7-3-8-9/h3-4H,1-2H3,(H,10,11)
InChIKey
XCYWDFDMXREMCT-UHFFFAOYSA-N
Compound name
2-methyl-2-(1,2,4-triazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
Patents

155.06947 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.076746 132.1
[M+Na]+ 178.058688 140.6
[M-H]- 154.062194 130.8
[M+NH4]+ 173.103293 150.0
[M+K]+ 194.032628 139.9
[M+H-H2O]+ 138.066730 125.2
[M+HCOO]- 200.067671 150.9
[M+CH3COO]- 214.083321 172.3
[M+Na-2H]- 176.044136 138.4
[M]+ 155.06892142 132.2
[M]- 155.07001858 132.2
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