CID 4962216

2-[1-(2-methylpropyl)-5-oxo-2,5-dihydro-1h-pyrazol-3-yl]acetic acid

Structural Information

Molecular Formula
C9H14N2O3
SMILES
CC(C)CN1C(=O)C=C(N1)CC(=O)O
InChI
InChI=1S/C9H14N2O3/c1-6(2)5-11-8(12)3-7(10-11)4-9(13)14/h3,6,10H,4-5H2,1-2H3,(H,13,14)
InChIKey
ZUHYFPMWZVPVHD-UHFFFAOYSA-N
Compound name
2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

198.10045 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.10773 142.9
[M+Na]+ 221.08967 151.0
[M-H]- 197.09317 141.6
[M+NH4]+ 216.13427 160.1
[M+K]+ 237.06361 148.7
[M+H-H2O]+ 181.09771 136.5
[M+HCOO]- 243.09865 161.6
[M+CH3COO]- 257.11430 180.1
[M+Na-2H]- 219.07512 143.9
[M]+ 198.09990 143.1
[M]- 198.10100 143.1
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

No patent data available for this compound.