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]+ 158.056016 128.1
[M+Na]+ 180.037958 138.7
[M-H]- 156.041464 127.3
[M+NH4]+ 175.082563 146.3
[M+K]+ 196.011898 137.5
[M+H-H2O]+ 140.046000 121.2
[M+HCOO]- 202.046941 149.2
[M+CH3COO]- 216.062591 172.6
[M+Na-2H]- 178.023406 132.7
[M]+ 157.04819142 129.9
[M]- 157.04928858 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.