CID 109083

61433-91-8

Structural Information

Molecular Formula

C₄H₄BrF₃O₂

SMILES

C(C(=O)OCC(F)(F)F)Br

InChI

InChI=1S/C4H4BrF3O2/c5-1-3(9)10-2-4(6,7)8/h1-2H2

InChIKey

IKQJUNXXIIHEKP-UHFFFAOYSA-N

Compound name

2,2,2-trifluoroethyl 2-bromoacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 43
Patents: 219.93468 Da
Monoisotopic Mass: 2.0
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]+	220.94196	136.7
[M+Na]+	242.92390	148.8
[M-H]-	218.92740	136.4
[M+NH4]+	237.96850	158.6
[M+K]+	258.89784	138.9
[M+H-H2O]+	202.93194	135.5
[M+HCOO]-	264.93288	153.8
[M+CH3COO]-	278.94853	182.9
[M+Na-2H]-	240.90935	143.1
[M]+	219.93413	152.7
[M]-	219.93523	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe