CID 10745

530-75-6

Structural Information

Molecular Formula
C16H12O6
SMILES
CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)
InChIKey
DDSFKIFGAPZBSR-UHFFFAOYSA-N
Compound name
2-(2-acetyloxybenzoyl)oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

1028
Patents

300.0634 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07068 163.9
[M+Na]+ 323.05262 170.5
[M-H]- 299.05612 169.6
[M+NH4]+ 318.09722 177.6
[M+K]+ 339.02656 169.0
[M+H-H2O]+ 283.06066 156.2
[M+HCOO]- 345.06160 184.9
[M+CH3COO]- 359.07725 199.4
[M+Na-2H]- 321.03807 165.7
[M]+ 300.06285 167.1
[M]- 300.06395 167.1
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.