CID 18707319

36763-39-0

Structural Information

Molecular Formula

C₁₂H₁₁BrO₅

SMILES

CC(=O)OC1=CC(=CC(=C1)C(=O)CBr)OC(=O)C

InChI

InChI=1S/C12H11BrO5/c1-7(14)17-10-3-9(12(16)6-13)4-11(5-10)18-8(2)15/h3-5H,6H2,1-2H3

InChIKey

GXTZIQJXSCEEMV-UHFFFAOYSA-N

Compound name

[3-acetyloxy-5-(2-bromoacetyl)phenyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 313.979 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	314.98628	157.0
[M+Na]+	336.96822	167.6
[M-H]-	312.97172	163.3
[M+NH4]+	332.01282	175.2
[M+K]+	352.94216	158.2
[M+H-H2O]+	296.97626	156.2
[M+HCOO]-	358.97720	176.6
[M+CH3COO]-	372.99285	200.9
[M+Na-2H]-	334.95367	159.9
[M]+	313.97845	179.9
[M]-	313.97955	179.9

Literature stripe

literature stripe

Patent stripe

patents stripe