CID 3161245

5,6,7,8-tetrahydro-4h-cyclohepta[b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

C1CCC2=C(CC1)SC(=C2)C(=O)O

InChI

InChI=1S/C10H12O2S/c11-10(12)9-6-7-4-2-1-3-5-8(7)13-9/h6H,1-5H2,(H,11,12)

InChIKey

FUUKNDGHOIUHLN-UHFFFAOYSA-N

Compound name

5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 196.0558 Da
Monoisotopic Mass: 3.2
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]+	197.06308	139.1
[M+Na]+	219.04502	147.0
[M+NH4]+	214.08962	147.5
[M+K]+	235.01896	143.1
[M-H]-	195.04852	140.2
[M+Na-2H]-	217.03047	142.5
[M]+	196.05525	140.8
[M]-	196.05635	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe