CID 12392952

6-(4-methoxyphenyl)hexanoic acid

Structural Information

Molecular Formula
C13H18O3
SMILES
COC1=CC=C(C=C1)CCCCCC(=O)O
InChI
InChI=1S/C13H18O3/c1-16-12-9-7-11(8-10-12)5-3-2-4-6-13(14)15/h7-10H,2-6H2,1H3,(H,14,15)
InChIKey
GYLAUURZVLOHNI-UHFFFAOYSA-N
Compound name
6-(4-methoxyphenyl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

222.1256 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 151.1
[M+Na]+ 245.11482 157.2
[M-H]- 221.11832 152.9
[M+NH4]+ 240.15942 168.8
[M+K]+ 261.08876 154.9
[M+H-H2O]+ 205.12286 144.8
[M+HCOO]- 267.12380 172.7
[M+CH3COO]- 281.13945 187.9
[M+Na-2H]- 243.10027 154.7
[M]+ 222.12505 153.9
[M]- 222.12615 153.9
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