CID 122155261

2-(3-carbamoyl-1h-1,2,4-triazol-1-yl)acetic acid

Structural Information

Molecular Formula
C5H6N4O3
SMILES
C1=NC(=NN1CC(=O)O)C(=O)N
InChI
InChI=1S/C5H6N4O3/c6-4(12)5-7-2-9(8-5)1-3(10)11/h2H,1H2,(H2,6,12)(H,10,11)
InChIKey
CMLHYHSPLZQNML-UHFFFAOYSA-N
Compound name
2-(3-carbamoyl-1,2,4-triazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.04399 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.051266 132.3
[M+Na]+ 193.033208 140.8
[M-H]- 169.036714 130.9
[M+NH4]+ 188.077813 148.9
[M+K]+ 209.007148 139.8
[M+H-H2O]+ 153.041250 124.7
[M+HCOO]- 215.042191 153.0
[M+CH3COO]- 229.057841 176.7
[M+Na-2H]- 191.018656 136.0
[M]+ 170.04344142 131.3
[M]- 170.04453858 131.3
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.