CID 13900149

112930-39-9

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

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

InChI

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

InChIKey

SRTKNJYXJIAPIR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
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]+	243.001526	144.5
[M+Na]+	264.983468	155.5
[M-H]-	240.986974	149.8
[M+NH4]+	260.028073	165.2
[M+K]+	280.957408	144.7
[M+H-H2O]+	224.991510	144.8
[M+HCOO]-	286.992451	163.3
[M+CH3COO]-	301.008101	189.0
[M+Na-2H]-	262.968916	148.8
[M]+	241.99370142	163.0
[M]-	241.99479858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe