CID 9971231

36418-96-9

Structural Information

Molecular Formula
C17H18O4
SMILES
COC1=C(C=C(C=C1)CCC(=O)O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H18O4/c1-20-15-9-7-13(8-10-17(18)19)11-16(15)21-12-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,18,19)
InChIKey
SZORHBHYQVTEEP-UHFFFAOYSA-N
Compound name
3-(4-methoxy-3-phenylmethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

286.1205 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12778 165.6
[M+Na]+ 309.10972 171.9
[M-H]- 285.11322 170.8
[M+NH4]+ 304.15432 180.3
[M+K]+ 325.08366 168.8
[M+H-H2O]+ 269.11776 157.6
[M+HCOO]- 331.11870 187.4
[M+CH3COO]- 345.13435 199.0
[M+Na-2H]- 307.09517 168.9
[M]+ 286.11995 168.9
[M]- 286.12105 169.0
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