CID 28971662

5-(3-methylphenoxy)pentanoic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
CC1=CC(=CC=C1)OCCCCC(=O)O
InChI
InChI=1S/C12H16O3/c1-10-5-4-6-11(9-10)15-8-3-2-7-12(13)14/h4-6,9H,2-3,7-8H2,1H3,(H,13,14)
InChIKey
APBTWFGXWDJBPG-UHFFFAOYSA-N
Compound name
5-(3-methylphenoxy)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

208.10994 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 146.7
[M+Na]+ 231.09916 158.2
[M+NH4]+ 226.14376 154.0
[M+K]+ 247.07310 152.2
[M-H]- 207.10266 147.6
[M+Na-2H]- 229.08461 152.1
[M]+ 208.10939 148.4
[M]- 208.11049 148.4
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