CID 53564

Brn 5568455

Structural Information

Molecular Formula
C17H16O4
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(C(=CC=C2)OCC(=O)O)C
InChI
InChI=1S/C17H16O4/c1-11-6-8-13(9-7-11)17(20)14-4-3-5-15(12(14)2)21-10-16(18)19/h3-9H,10H2,1-2H3,(H,18,19)
InChIKey
JUCDDJHFMCCIGK-UHFFFAOYSA-N
Compound name
2-[2-methyl-3-(4-methylbenzoyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.10486 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.112136 163.4
[M+Na]+ 307.094078 170.7
[M-H]- 283.097584 169.2
[M+NH4]+ 302.138683 178.4
[M+K]+ 323.068018 167.6
[M+H-H2O]+ 267.102120 156.0
[M+HCOO]- 329.103061 184.5
[M+CH3COO]- 343.118711 200.4
[M+Na-2H]- 305.079526 165.0
[M]+ 284.10431142 166.0
[M]- 284.10540858 166.0
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

No patent data available for this compound.