CID 298604

2-bromo-5-benzoylthiophene

Structural Information

Molecular Formula

C₁₁H₇BrOS

SMILES

C1=CC=C(C=C1)C(=O)C2=CC=C(S2)Br

InChI

InChI=1S/C11H7BrOS/c12-10-7-6-9(14-10)11(13)8-4-2-1-3-5-8/h1-7H

InChIKey

DHPVOIIUHSEYJY-UHFFFAOYSA-N

Compound name

(5-bromothiophen-2-yl)-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 265.9401 Da
Monoisotopic Mass: 4.3
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]+	266.94738	144.8
[M+Na]+	288.92932	157.8
[M-H]-	264.93282	155.1
[M+NH4]+	283.97392	167.6
[M+K]+	304.90326	146.2
[M+H-H2O]+	248.93736	145.7
[M+HCOO]-	310.93830	163.4
[M+CH3COO]-	324.95395	160.9
[M+Na-2H]-	286.91477	148.8
[M]+	265.93955	165.4
[M]-	265.94065	165.4

Literature stripe

literature stripe

Patent stripe

patents stripe