CID 15363017

5381-29-3

Structural Information

Molecular Formula

C₁₁H₈O₂S

SMILES

C1=CC=C2C(=C1)C(=CS2)/C=C/C(=O)O

InChI

InChI=1S/C11H8O2S/c12-11(13)6-5-8-7-14-10-4-2-1-3-9(8)10/h1-7H,(H,12,13)/b6-5+

InChIKey

OCCNZXOFXUAHOB-AATRIKPKSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 204.0245 Da
Monoisotopic Mass: 2.9
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]+	205.03178	142.1
[M+Na]+	227.01372	154.6
[M+NH4]+	222.05832	151.2
[M+K]+	242.98766	147.6
[M-H]-	203.01722	143.9
[M+Na-2H]-	224.99917	147.7
[M]+	204.02395	144.8
[M]-	204.02505	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe