CID 3015605

3-benzoyl-2-methoxyhydratropic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

284.10486 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.112136 163.8
[M+Na]+ 307.094078 169.9
[M-H]- 283.097584 169.2
[M+NH4]+ 302.138683 178.3
[M+K]+ 323.068018 167.3
[M+H-H2O]+ 267.102120 156.3
[M+HCOO]- 329.103061 183.8
[M+CH3COO]- 343.118711 200.1
[M+Na-2H]- 305.079526 164.8
[M]+ 284.10431142 165.3
[M]- 284.10540858 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