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]+ 227.13902 153.3
[M+Na]+ 249.12096 161.9
[M+NH4]+ 244.16556 158.2
[M+K]+ 265.09490 160.3
[M-H]- 225.12446 150.9
[M+Na-2H]- 247.10641 154.1
[M]+ 226.13119 153.3
[M]- 226.13229 153.3
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.

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No patent data available for this compound.