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]+ 199.107726 142.9
[M+Na]+ 221.089668 151.0
[M-H]- 197.093174 141.6
[M+NH4]+ 216.134273 160.1
[M+K]+ 237.063608 148.7
[M+H-H2O]+ 181.097710 136.5
[M+HCOO]- 243.098651 161.6
[M+CH3COO]- 257.114301 180.1
[M+Na-2H]- 219.075116 143.9
[M]+ 198.09990142 143.1
[M]- 198.10099858 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.