CID 81106877

1538673-54-9

Structural Information

Molecular Formula

C₁₀H₆BrFOS

SMILES

C1=CC2=C(C=C1F)SC(=C2)C(=O)CBr

InChI

InChI=1S/C10H6BrFOS/c11-5-8(13)10-3-6-1-2-7(12)4-9(6)14-10/h1-4H,5H2

InChIKey

CCEVHFGTURWJGE-UHFFFAOYSA-N

Compound name

2-bromo-1-(6-fluoro-1-benzothiophen-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 271.9307 Da
Monoisotopic Mass: 3.8
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]+	272.93798	143.6
[M+Na]+	294.91992	158.7
[M-H]-	270.92342	150.9
[M+NH4]+	289.96452	167.7
[M+K]+	310.89386	146.6
[M+H-H2O]+	254.92796	144.4
[M+HCOO]-	316.92890	161.2
[M+CH3COO]-	330.94455	192.1
[M+Na-2H]-	292.90537	148.4
[M]+	271.93015	165.7
[M]-	271.93125	165.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe