CID 95386

2,3-dibromobutyric acid

Structural Information

Molecular Formula

C₄H₆Br₂O₂

SMILES

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

InChI

InChI=1S/C4H6Br2O2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8)

InChIKey

HESQKTULJLBDRF-UHFFFAOYSA-N

Compound name

2,3-dibromobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 62
Patents: 243.87344 Da
Monoisotopic Mass: 1.8
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]+	244.880716	132.8
[M+Na]+	266.862658	142.6
[M-H]-	242.866164	135.9
[M+NH4]+	261.907263	152.6
[M+K]+	282.836598	127.8
[M+H-H2O]+	226.870700	140.7
[M+HCOO]-	288.871641	146.1
[M+CH3COO]-	302.887291	194.5
[M+Na-2H]-	264.848106	137.7
[M]+	243.87289142	165.1
[M]-	243.87398858	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe