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

60
Patents

160.07356 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.080836 132.4
[M+Na]+ 183.062778 138.0
[M-H]- 159.066284 131.7
[M+NH4]+ 178.107383 151.1
[M+K]+ 199.036718 136.5
[M+H-H2O]+ 143.070820 127.9
[M+HCOO]- 205.071761 148.7
[M+CH3COO]- 219.087411 169.3
[M+Na-2H]- 181.048226 134.6
[M]+ 160.07301142 126.9
[M]- 160.07410858 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