CID 21939291

Schembl1543362

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

C1C(CC(CC1O)O)C(=O)O

InChI

InChI=1S/C7H12O4/c8-5-1-4(7(10)11)2-6(9)3-5/h4-6,8-9H,1-3H2,(H,10,11)

InChIKey

JOIXGDNGAXHWPO-UHFFFAOYSA-N

Compound name

3,5-dihydroxycyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 160.07356 Da
Monoisotopic Mass: -0.6
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]+	161.08084	132.4
[M+Na]+	183.06278	140.8
[M+NH4]+	178.10738	138.9
[M+K]+	199.03672	138.0
[M-H]-	159.06628	131.2
[M+Na-2H]-	181.04823	134.3
[M]+	160.07301	132.7
[M]-	160.07411	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe