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]+ 157.06078 130.6
[M+Na]+ 179.04272 139.4
[M-H]- 155.04622 129.3
[M+NH4]+ 174.08732 149.5
[M+K]+ 195.01666 137.4
[M+H-H2O]+ 139.05076 124.7
[M+HCOO]- 201.05170 149.8
[M+CH3COO]- 215.06735 170.5
[M+Na-2H]- 177.02817 133.4
[M]+ 156.05295 129.0
[M]- 156.05405 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