CID 3468322

109089-77-2

Structural Information

Molecular Formula
C17H18O3
SMILES
CC1=CC(=C(C=C1)OC)C(CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C17H18O3/c1-12-8-9-16(20-2)15(10-12)14(11-17(18)19)13-6-4-3-5-7-13/h3-10,14H,11H2,1-2H3,(H,18,19)
InChIKey
KSLPLDLDQANKOD-UHFFFAOYSA-N
Compound name
3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

270.12558 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13286 162.4
[M+Na]+ 293.11480 168.6
[M-H]- 269.11830 167.7
[M+NH4]+ 288.15940 177.8
[M+K]+ 309.08874 165.4
[M+H-H2O]+ 253.12284 154.9
[M+HCOO]- 315.12378 183.1
[M+CH3COO]- 329.13943 197.8
[M+Na-2H]- 291.10025 164.5
[M]+ 270.12503 163.8
[M]- 270.12613 163.8
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