CID 5274450

112101-60-7

Structural Information

Molecular Formula

C₁₀H₁₀O₃S

SMILES

COC(=O)C1CCC2=C(C1=O)C=CS2

InChI

InChI=1S/C10H10O3S/c1-13-10(12)7-2-3-8-6(9(7)11)4-5-14-8/h4-5,7H,2-3H2,1H3

InChIKey

IRXRNQUMRJNRMZ-UHFFFAOYSA-N

Compound name

methyl 4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 210.03506 Da
Monoisotopic Mass: 1.9
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]+	211.042336	143.3
[M+Na]+	233.024278	151.9
[M-H]-	209.027784	148.2
[M+NH4]+	228.068883	165.8
[M+K]+	248.998218	149.8
[M+H-H2O]+	193.032320	138.8
[M+HCOO]-	255.033261	160.2
[M+CH3COO]-	269.048911	183.1
[M+Na-2H]-	231.009726	144.6
[M]+	210.03451142	145.9
[M]-	210.03560858	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe