CID 21938504

3-(3-(benzyloxy)phenyl)propanoic acid

Structural Information

Molecular Formula
C16H16O3
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)CCC(=O)O
InChI
InChI=1S/C16H16O3/c17-16(18)10-9-13-7-4-8-15(11-13)19-12-14-5-2-1-3-6-14/h1-8,11H,9-10,12H2,(H,17,18)
InChIKey
HVXOYUOKPLHWNU-UHFFFAOYSA-N
Compound name
3-(3-phenylmethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

256.10995 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.117226 158.3
[M+Na]+ 279.099168 164.3
[M-H]- 255.102674 163.3
[M+NH4]+ 274.143773 174.0
[M+K]+ 295.073108 160.6
[M+H-H2O]+ 239.107210 150.6
[M+HCOO]- 301.108151 180.3
[M+CH3COO]- 315.123801 192.7
[M+Na-2H]- 277.084616 162.8
[M]+ 256.10940142 159.5
[M]- 256.11049858 159.5
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