CID 71757506

2-(4-methyl-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl)acetic acid

Structural Information

Molecular Formula
C5H7N3O3
SMILES
CN1C=NN(C1=O)CC(=O)O
InChI
InChI=1S/C5H7N3O3/c1-7-3-6-8(5(7)11)2-4(9)10/h3H,2H2,1H3,(H,9,10)
InChIKey
FGEKLKCHHDOOKJ-UHFFFAOYSA-N
Compound name
2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

157.04874 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.05602 128.1
[M+Na]+ 180.03796 138.7
[M-H]- 156.04146 127.3
[M+NH4]+ 175.08256 146.3
[M+K]+ 196.01190 137.5
[M+H-H2O]+ 140.04600 121.2
[M+HCOO]- 202.04694 149.2
[M+CH3COO]- 216.06259 172.6
[M+Na-2H]- 178.02341 132.7
[M]+ 157.04819 129.9
[M]- 157.04929 129.9
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.