CID 561372

50463-48-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

246
Patents

256.10995 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11723 158.3
[M+Na]+ 279.09917 164.3
[M-H]- 255.10267 163.3
[M+NH4]+ 274.14377 174.0
[M+K]+ 295.07311 160.6
[M+H-H2O]+ 239.10721 150.6
[M+HCOO]- 301.10815 180.3
[M+CH3COO]- 315.12380 192.7
[M+Na-2H]- 277.08462 162.8
[M]+ 256.10940 159.5
[M]- 256.11050 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

literature stripe

Patent stripe

patents stripe