CID 5708462

3-(4-bromo-2-thienyl)acrylic acid

Structural Information

Molecular Formula

C₇H₅BrO₂S

SMILES

C1=C(SC=C1Br)/C=C/C(=O)O

InChI

InChI=1S/C7H5BrO2S/c8-5-3-6(11-4-5)1-2-7(9)10/h1-4H,(H,9,10)/b2-1+

InChIKey

VHKFUECAKTYKCR-OWOJBTEDSA-N

Compound name

(E)-3-(4-bromothiophen-2-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 130
Patents: 231.91936 Da
Monoisotopic Mass: 2.3
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]+	232.92664	134.7
[M+Na]+	254.90858	135.9
[M+NH4]+	249.95318	139.3
[M+K]+	270.88252	136.8
[M-H]-	230.91208	133.8
[M+Na-2H]-	252.89403	136.1
[M]+	231.91881	133.6
[M]-	231.91991	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe