CID 21813557

1196-85-6

Structural Information

Molecular Formula

C₇H₅BrO₂S

SMILES

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

InChI

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

InChIKey

METLRSWNNQAFIG-OWOJBTEDSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 231.91936 Da
Monoisotopic Mass: 2.6
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]+	232.926636	136.1
[M+Na]+	254.908578	149.1
[M-H]-	230.912084	141.9
[M+NH4]+	249.953183	159.5
[M+K]+	270.882518	137.1
[M+H-H2O]+	214.916620	137.3
[M+HCOO]-	276.917561	153.0
[M+CH3COO]-	290.933211	180.8
[M+Na-2H]-	252.894026	139.3
[M]+	231.91881142	156.1
[M]-	231.91990858	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe