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]+ 285.11214 163.4
[M+Na]+ 307.09408 170.7
[M-H]- 283.09758 169.2
[M+NH4]+ 302.13868 178.4
[M+K]+ 323.06802 167.6
[M+H-H2O]+ 267.10212 156.0
[M+HCOO]- 329.10306 184.5
[M+CH3COO]- 343.11871 200.4
[M+Na-2H]- 305.07953 165.0
[M]+ 284.10431 166.0
[M]- 284.10541 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.