CID 54595393

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

Structural Information

Molecular Formula
C11H18N2O3
SMILES
CC1=NN(C(=O)C1CC(=O)O)CCC(C)C
InChI
InChI=1S/C11H18N2O3/c1-7(2)4-5-13-11(16)9(6-10(14)15)8(3)12-13/h7,9H,4-6H2,1-3H3,(H,14,15)
InChIKey
OLDHSYDEJBUYPX-UHFFFAOYSA-N
Compound name
2-[3-methyl-1-(3-methylbutyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.13174 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.139016 151.7
[M+Na]+ 249.120958 159.4
[M-H]- 225.124464 151.5
[M+NH4]+ 244.165563 168.7
[M+K]+ 265.094898 157.7
[M+H-H2O]+ 209.129000 145.2
[M+HCOO]- 271.129941 169.8
[M+CH3COO]- 285.145591 190.2
[M+Na-2H]- 247.106406 150.7
[M]+ 226.13119142 153.6
[M]- 226.13228858 153.6
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

No patent data available for this compound.