CID 73012843

5-bromo-2-isopropylbenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

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

InChI

InChI=1S/C10H11BrO2/c1-6(2)8-4-3-7(11)5-9(8)10(12)13/h3-6H,1-2H3,(H,12,13)

InChIKey

CDMTUEGTFPKFJH-UHFFFAOYSA-N

Compound name

5-bromo-2-propan-2-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 241.99425 Da
Monoisotopic Mass: 3.3
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]+	243.00153	142.0
[M+Na]+	264.98347	145.0
[M+NH4]+	260.02807	146.4
[M+K]+	280.95741	146.0
[M-H]-	240.98697	141.9
[M+Na-2H]-	262.96892	144.7
[M]+	241.99370	141.1
[M]-	241.99480	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe