CID 45051351

853351-04-9

Structural Information

Molecular Formula

C₁₁H₇BrO₂S

SMILES

C1=CC=C2C(=C1)C(=C(S2)/C=C/C(=O)O)Br

InChI

InChI=1S/C11H7BrO2S/c12-11-7-3-1-2-4-8(7)15-9(11)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+

InChIKey

IRZGJNQLUINRPF-AATRIKPKSA-N

Compound name

(E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 281.935 Da
Monoisotopic Mass: 3.6
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]+	282.942276	147.5
[M+Na]+	304.924218	161.8
[M-H]-	280.927724	154.6
[M+NH4]+	299.968823	170.4
[M+K]+	320.898158	148.9
[M+H-H2O]+	264.932260	149.1
[M+HCOO]-	326.933201	164.7
[M+CH3COO]-	340.948851	190.4
[M+Na-2H]-	302.909666	152.1
[M]+	281.93445142	169.8
[M]-	281.93554858	169.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe