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

13
Patents

222.1256 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 151.1
[M+Na]+ 245.114818 157.2
[M-H]- 221.118324 152.9
[M+NH4]+ 240.159423 168.8
[M+K]+ 261.088758 154.9
[M+H-H2O]+ 205.122860 144.8
[M+HCOO]- 267.123801 172.7
[M+CH3COO]- 281.139451 187.9
[M+Na-2H]- 243.100266 154.7
[M]+ 222.12505142 153.9
[M]- 222.12614858 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