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

1034
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

literature stripe

Patent stripe

patents stripe