CID 139594791

Ns00000952

Structural Information

Molecular Formula
C13H16O3
SMILES
C1CC[C@@]([C@H](C1)C=O)(C2=CC(=CC=C2)O)O
InChI
InChI=1S/C13H16O3/c14-9-11-4-1-2-7-13(11,16)10-5-3-6-12(15)8-10/h3,5-6,8-9,11,15-16H,1-2,4,7H2/t11-,13+/m1/s1
InChIKey
DRPHRVQSSOSILI-YPMHNXCESA-N
Compound name
cis-(1S,2R)-2-hydroxy-2-(3-hydroxyphenyl)cyclohexane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 149.1
[M+Na]+ 243.099158 155.3
[M-H]- 219.102664 153.0
[M+NH4]+ 238.143763 167.9
[M+K]+ 259.073098 151.8
[M+H-H2O]+ 203.107200 143.3
[M+HCOO]- 265.108141 167.4
[M+CH3COO]- 279.123791 182.1
[M+Na-2H]- 241.084606 153.6
[M]+ 220.10939142 144.6
[M]- 220.11048858 144.6
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.