CID 21939291

3,5-dihydroxycyclohexanecarboxylic acid

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

49
Patents

160.07356 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 132.4
[M+Na]+ 183.06278 138.0
[M-H]- 159.06628 131.7
[M+NH4]+ 178.10738 151.1
[M+K]+ 199.03672 136.5
[M+H-H2O]+ 143.07082 127.9
[M+HCOO]- 205.07176 148.7
[M+CH3COO]- 219.08741 169.3
[M+Na-2H]- 181.04823 134.6
[M]+ 160.07301 126.9
[M]- 160.07411 126.9
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

patents stripe