CID 19995950

1310567-99-7

Structural Information

Molecular Formula

C₇H₅BrO₂S

SMILES

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

InChI

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

InChIKey

WSVBRXILDIUXOA-OWOJBTEDSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
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	136.1
[M+Na]+	254.90858	149.1
[M-H]-	230.91208	141.9
[M+NH4]+	249.95318	159.5
[M+K]+	270.88252	137.1
[M+H-H2O]+	214.91662	137.3
[M+HCOO]-	276.91756	153.0
[M+CH3COO]-	290.93321	180.8
[M+Na-2H]-	252.89403	139.3
[M]+	231.91881	156.1
[M]-	231.91991	156.1

Literature stripe

literature stripe

Patent stripe

patents stripe