CID 18368778

861882-69-1

Structural Information

Molecular Formula

C₁₁H₁₂Br₂O₂

SMILES

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

InChI

InChI=1S/C11H12Br2O2/c1-11(2,3)15-10(14)8-6-7(12)4-5-9(8)13/h4-6H,1-3H3

InChIKey

PHSDBYXWXFAYPZ-UHFFFAOYSA-N

Compound name

tert-butyl 2,5-dibromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 333.9204 Da
Monoisotopic Mass: 4.1
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]+	334.92768	152.7
[M+Na]+	356.90962	163.4
[M-H]-	332.91312	159.6
[M+NH4]+	351.95422	171.0
[M+K]+	372.88356	148.4
[M+H-H2O]+	316.91766	160.7
[M+HCOO]-	378.91860	167.1
[M+CH3COO]-	392.93425	208.5
[M+Na-2H]-	354.89507	158.4
[M]+	333.91985	188.1
[M]-	333.92095	188.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe