CID 6655

2-bromobutyric acid

Structural Information

Molecular Formula

SMILES

CCC(C(=O)O)Br

InChI

InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)

InChIKey

YAQLSKVCTLCIIE-UHFFFAOYSA-N

Compound name

2-bromobutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 10
References: 4535
Patents: 165.96294 Da
Monoisotopic Mass: 1.4
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]+	166.97022	125.5
[M+Na]+	188.95216	126.3
[M+NH4]+	183.99676	129.5
[M+K]+	204.92610	128.5
[M-H]-	164.95566	122.9
[M+Na-2H]-	186.93761	126.0
[M]+	165.96239	123.4
[M]-	165.96349	123.4

Literature stripe

literature stripe

Patent stripe

patents stripe