CID 139597629

Ns00000951

Structural Information

Molecular Formula
C14H18O4
SMILES
COC1=CC=CC(=C1)[C@]2(CCCCC2(C=O)O)O
InChI
InChI=1S/C14H18O4/c1-18-12-6-4-5-11(9-12)14(17)8-3-2-7-13(14,16)10-15/h4-6,9-10,16-17H,2-3,7-8H2,1H3/t13?,14-/m0/s1
InChIKey
WHGLGUDBAGAILJ-KZUDCZAMSA-N
Compound name
(2S)-1,2-dihydroxy-2-(3-methoxyphenyl)cyclohexane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12051 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 156.2
[M+Na]+ 273.109728 162.8
[M-H]- 249.113234 160.2
[M+NH4]+ 268.154333 175.8
[M+K]+ 289.083668 160.1
[M+H-H2O]+ 233.117770 150.7
[M+HCOO]- 295.118711 174.3
[M+CH3COO]- 309.134361 187.0
[M+Na-2H]- 271.095176 161.5
[M]+ 250.11996142 154.1
[M]- 250.12105858 154.1
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

No patent data available for this compound.