CID 3057760

Brn 5753449

Structural Information

Molecular Formula
C17H16O4
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)OC(C)C(=O)O
InChI
InChI=1S/C17H16O4/c1-11-6-8-13(9-7-11)16(18)14-4-3-5-15(10-14)21-12(2)17(19)20/h3-10,12H,1-2H3,(H,19,20)
InChIKey
CTNGJZCFVBJWEY-UHFFFAOYSA-N
Compound name
2-[3-(4-methylbenzoyl)phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

284.10486 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11214 163.8
[M+Na]+ 307.09408 169.9
[M-H]- 283.09758 169.2
[M+NH4]+ 302.13868 178.3
[M+K]+ 323.06802 167.3
[M+H-H2O]+ 267.10212 156.3
[M+HCOO]- 329.10306 183.8
[M+CH3COO]- 343.11871 200.1
[M+Na-2H]- 305.07953 164.8
[M]+ 284.10431 165.3
[M]- 284.10541 165.3
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

patents stripe