CID 28936

Bromopropylate

Structural Information

Molecular Formula

C₁₇H₁₆Br₂O₃

SMILES

CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O

InChI

InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3

InChIKey

FOANIXZHAMJWOI-UHFFFAOYSA-N

Compound name

propan-2-yl 2,2-bis(4-bromophenyl)-2-hydroxyacetate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 27
References: 20833
Patents: 425.94662 Da
Monoisotopic Mass: 4.8
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]+	426.953896	176.5
[M+Na]+	448.935838	184.4
[M-H]-	424.939344	184.0
[M+NH4]+	443.980443	190.5
[M+K]+	464.909778	169.4
[M+H-H2O]+	408.943880	183.6
[M+HCOO]-	470.944821	188.3
[M+CH3COO]-	484.960471	219.5
[M+Na-2H]-	446.921286	179.8
[M]+	425.94607142	210.7
[M]-	425.94716858	210.7

Literature stripe

literature stripe

Patent stripe

patents stripe