CID 12368981

Benzoic acid, 5-acetyl-2-(phenylmethoxy)-, methyl ester

Structural Information

Molecular Formula
C17H16O4
SMILES
CC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C17H16O4/c1-12(18)14-8-9-16(15(10-14)17(19)20-2)21-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKey
CCBVZNHYLQHOLD-UHFFFAOYSA-N
Compound name
methyl 5-acetyl-2-phenylmethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

263
Patents

284.10486 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11214 163.9
[M+Na]+ 307.09408 170.9
[M-H]- 283.09758 170.7
[M+NH4]+ 302.13868 179.4
[M+K]+ 323.06802 168.5
[M+H-H2O]+ 267.10212 156.0
[M+HCOO]- 329.10306 186.5
[M+CH3COO]- 343.11871 200.9
[M+Na-2H]- 305.07953 166.6
[M]+ 284.10431 167.8
[M]- 284.10541 167.8
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