CID 57034021

106660-89-3

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

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

InChI

InChI=1S/C7H13BrO2/c1-5(2)4-7(3,8)6(9)10/h5H,4H2,1-3H3,(H,9,10)

InChIKey

DUYIJJWSBHNLSD-UHFFFAOYSA-N

Compound name

2-bromo-2,4-dimethylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 208.00989 Da
Monoisotopic Mass: 2.5
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]+	209.01717	140.5
[M+Na]+	230.99911	150.5
[M-H]-	207.00261	142.3
[M+NH4]+	226.04371	162.3
[M+K]+	246.97305	140.6
[M+H-H2O]+	191.00715	141.6
[M+HCOO]-	253.00809	157.2
[M+CH3COO]-	267.02374	183.1
[M+Na-2H]-	228.98456	145.6
[M]+	208.00934	158.8
[M]-	208.01044	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe