CID 16641239

3-bromo-4-isopropoxybenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₁BrO₃

SMILES

CC(C)OC1=C(C=C(C=C1)C(=O)O)Br

InChI

InChI=1S/C10H11BrO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13)

InChIKey

NRSJYUSYBNFGAK-UHFFFAOYSA-N

Compound name

3-bromo-4-propan-2-yloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1441
Patents: 257.98917 Da
Monoisotopic Mass: 2.9
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]+	258.99645	145.3
[M+Na]+	280.97839	147.8
[M+NH4]+	276.02299	149.1
[M+K]+	296.95233	149.2
[M-H]-	256.98189	144.6
[M+Na-2H]-	278.96384	147.5
[M]+	257.98862	144.1
[M]-	257.98972	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe