CID 15403510

1186025-41-1

Structural Information

Molecular Formula

C₆H₇BrF₂O₂

SMILES

CCO/C=C/C(=O)C(F)(F)Br

InChI

InChI=1S/C6H7BrF2O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+

InChIKey

IJKFVLQFHXEEEK-ONEGZZNKSA-N

Compound name

(E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 227.95975 Da
Monoisotopic Mass: 2.1
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]+	228.96703	140.4
[M+Na]+	250.94897	151.9
[M-H]-	226.95247	141.1
[M+NH4]+	245.99357	162.0
[M+K]+	266.92291	141.4
[M+H-H2O]+	210.95701	139.8
[M+HCOO]-	272.95795	158.1
[M+CH3COO]-	286.97360	185.6
[M+Na-2H]-	248.93442	146.5
[M]+	227.95920	157.8
[M]-	227.96030	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe