CID 3059676

Brn 5596417

Structural Information

Molecular Formula
C19H20O4
SMILES
CC1=CC(=C(C=C1)C(=O)C2=C(C(=CC=C2)OC(C)C(=O)O)C)C
InChI
InChI=1S/C19H20O4/c1-11-8-9-15(12(2)10-11)18(20)16-6-5-7-17(13(16)3)23-14(4)19(21)22/h5-10,14H,1-4H3,(H,21,22)
InChIKey
DNTARYLGOXOCMF-UHFFFAOYSA-N
Compound name
2-[3-(2,4-dimethylbenzoyl)-2-methylphenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.13617 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14345 172.8
[M+Na]+ 335.12539 185.8
[M+NH4]+ 330.16999 179.1
[M+K]+ 351.09933 180.5
[M-H]- 311.12889 175.4
[M+Na-2H]- 333.11084 178.8
[M]+ 312.13562 175.3
[M]- 312.13672 175.3
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

No patent data available for this compound.