CID 3549325

Methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

COC(=O)C1=CC2=C(S1)CCCC2

InChI

InChI=1S/C10H12O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h6H,2-5H2,1H3

InChIKey

DRUHJJUOXRIIEJ-UHFFFAOYSA-N

Compound name

methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 41
Patents: 196.0558 Da
Monoisotopic Mass: 3.0
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	141.1
[M+Na]+	219.04502	151.6
[M+NH4]+	214.08962	150.9
[M+K]+	235.01896	145.3
[M-H]-	195.04852	143.2
[M+Na-2H]-	217.03047	145.1
[M]+	196.05525	143.5
[M]-	196.05635	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe