CID 6484199

876716-99-3

Structural Information

Molecular Formula
C5H6N2O3
SMILES
C1=C(C(=O)NN1)CC(=O)O
InChI
InChI=1S/C5H6N2O3/c8-4(9)1-3-2-6-7-5(3)10/h2H,1H2,(H,8,9)(H2,6,7,10)
InChIKey
RUFCCZLIZRQRAP-UHFFFAOYSA-N
Compound name
2-(3-oxo-1,2-dihydropyrazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

142.03784 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.04512 125.9
[M+Na]+ 165.02706 134.7
[M-H]- 141.03056 123.4
[M+NH4]+ 160.07166 144.4
[M+K]+ 181.00100 131.9
[M+H-H2O]+ 125.03510 120.0
[M+HCOO]- 187.03604 145.4
[M+CH3COO]- 201.05169 163.5
[M+Na-2H]- 163.01251 130.3
[M]+ 142.03729 123.0
[M]- 142.03839 123.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe