CID 114809

Bromodichloroacetic acid

Structural Information

Molecular Formula

C₂HBrCl₂O₂

SMILES

C(=O)(C(Cl)(Cl)Br)O

InChI

InChI=1S/C2HBrCl2O2/c3-2(4,5)1(6)7/h(H,6,7)

InChIKey

XSWVFEQKZFUULO-UHFFFAOYSA-N

Compound name

2-bromo-2,2-dichloroacetic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 27
References: 122
Patents: 205.8537 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]+	206.86098	125.3
[M+Na]+	228.84292	139.1
[M-H]-	204.84642	127.5
[M+NH4]+	223.88752	148.5
[M+K]+	244.81686	126.2
[M+H-H2O]+	188.85096	129.1
[M+HCOO]-	250.85190	135.6
[M+CH3COO]-	264.86755	176.5
[M+Na-2H]-	226.82837	133.6
[M]+	205.85315	144.8
[M]-	205.85425	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe