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]+ 171.05127 132.3
[M+Na]+ 193.03321 140.8
[M-H]- 169.03671 130.9
[M+NH4]+ 188.07781 148.9
[M+K]+ 209.00715 139.8
[M+H-H2O]+ 153.04125 124.7
[M+HCOO]- 215.04219 153.0
[M+CH3COO]- 229.05784 176.7
[M+Na-2H]- 191.01866 136.0
[M]+ 170.04344 131.3
[M]- 170.04454 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.