CID 20767963

445306-40-1

Structural Information

Molecular Formula

C₉H₁₂O₄

SMILES

COC(=O)C1(CC12CCC2)C(=O)O

InChI

InChI=1S/C9H12O4/c1-13-7(12)9(6(10)11)5-8(9)3-2-4-8/h2-5H2,1H3,(H,10,11)

InChIKey

SWEOSVRBADSQPS-UHFFFAOYSA-N

Compound name

2-methoxycarbonylspiro[2.3]hexane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 184.07356 Da
Monoisotopic Mass: 1.3
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]+	185.08084	146.1
[M+Na]+	207.06278	152.1
[M+NH4]+	202.10738	152.3
[M+K]+	223.03672	148.4
[M-H]-	183.06628	150.1
[M+Na-2H]-	205.04823	151.6
[M]+	184.07301	148.1
[M]-	184.07411	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe