CID 69462413

6-(3-hydroxyphenyl)hexanoic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
C1=CC(=CC(=C1)O)CCCCCC(=O)O
InChI
InChI=1S/C12H16O3/c13-11-7-4-6-10(9-11)5-2-1-3-8-12(14)15/h4,6-7,9,13H,1-3,5,8H2,(H,14,15)
InChIKey
QNNIQMOINAAQIZ-UHFFFAOYSA-N
Compound name
6-(3-hydroxyphenyl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

208.10994 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 147.0
[M+Na]+ 231.09916 153.1
[M-H]- 207.10266 147.6
[M+NH4]+ 226.14376 164.5
[M+K]+ 247.07310 150.1
[M+H-H2O]+ 191.10720 141.2
[M+HCOO]- 253.10814 167.5
[M+CH3COO]- 267.12379 182.3
[M+Na-2H]- 229.08461 150.7
[M]+ 208.10939 147.6
[M]- 208.11049 147.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe