CID 2772063

2-(3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-4-yl)acetic acid

Structural Information

Molecular Formula
C6H8N2O3
SMILES
CC1=NNC(=O)C1CC(=O)O
InChI
InChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h4H,2H2,1H3,(H,8,11)(H,9,10)
InChIKey
NFGYDEGDXANEHY-UHFFFAOYSA-N
Compound name
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

156.0535 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.060776 130.6
[M+Na]+ 179.042718 139.4
[M-H]- 155.046224 129.3
[M+NH4]+ 174.087323 149.5
[M+K]+ 195.016658 137.4
[M+H-H2O]+ 139.050760 124.7
[M+HCOO]- 201.051701 149.8
[M+CH3COO]- 215.067351 170.5
[M+Na-2H]- 177.028166 133.4
[M]+ 156.05295142 129.0
[M]- 156.05404858 129.0
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