CID 3057763

Brn 5578455

Structural Information

Molecular Formula
C18H18O4
SMILES
CC1=CC(=C(C=C1)C(=O)C2=CC(=CC=C2)OC(C)C(=O)O)C
InChI
InChI=1S/C18H18O4/c1-11-7-8-16(12(2)9-11)17(19)14-5-4-6-15(10-14)22-13(3)18(20)21/h4-10,13H,1-3H3,(H,20,21)
InChIKey
MUIARWVMEUIQRA-UHFFFAOYSA-N
Compound name
2-[3-(2,4-dimethylbenzoyl)phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1205 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 167.5
[M+Na]+ 321.10972 174.1
[M-H]- 297.11322 173.2
[M+NH4]+ 316.15432 181.8
[M+K]+ 337.08366 171.4
[M+H-H2O]+ 281.11776 160.1
[M+HCOO]- 343.11870 187.3
[M+CH3COO]- 357.13435 204.3
[M+Na-2H]- 319.09517 167.4
[M]+ 298.11995 169.9
[M]- 298.12105 169.9
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