CID 4653786

(-)-cis-isoketopinic acid

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CC12CCC(C1(C)C(=O)O)CC2=O

InChI

InChI=1S/C10H14O3/c1-9-4-3-6(5-7(9)11)10(9,2)8(12)13/h6H,3-5H2,1-2H3,(H,12,13)

InChIKey

LGEPPIZTYFKCQZ-UHFFFAOYSA-N

Compound name

1,7-dimethyl-2-oxobicyclo[2.2.1]heptane-7-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.0943 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	183.101576	139.5
[M+Na]+	205.083518	148.6
[M-H]-	181.087024	141.7
[M+NH4]+	200.128123	168.0
[M+K]+	221.057458	146.2
[M+H-H2O]+	165.091560	137.7
[M+HCOO]-	227.092501	158.8
[M+CH3COO]-	241.108151	178.7
[M+Na-2H]-	203.068966	143.4
[M]+	182.09375142	139.6
[M]-	182.09484858	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.