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 151.7
[M+Na]+ 249.12096 159.4
[M-H]- 225.12446 151.5
[M+NH4]+ 244.16556 168.7
[M+K]+ 265.09490 157.7
[M+H-H2O]+ 209.12900 145.2
[M+HCOO]- 271.12994 169.8
[M+CH3COO]- 285.14559 190.2
[M+Na-2H]- 247.10641 150.7
[M]+ 226.13119 153.6
[M]- 226.13229 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.