CID 3062399

3-((dimethylamino)methyl)-5,6,7-trimethoxybenzo(c)thiophen-1(3h)-one ethanedioate (1:1)

Structural Information

Molecular Formula

C₁₄H₁₉NO₄S

SMILES

CN(C)CC1C2=CC(=C(C(=C2C(=O)S1)OC)OC)OC

InChI

InChI=1S/C14H19NO4S/c1-15(2)7-10-8-6-9(17-3)12(18-4)13(19-5)11(8)14(16)20-10/h6,10H,7H2,1-5H3

InChIKey

WYQDGWJFZJGJTH-UHFFFAOYSA-N

Compound name

3-[(dimethylamino)methyl]-5,6,7-trimethoxy-3H-2-benzothiophen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.1035 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]+	298.110776	165.7
[M+Na]+	320.092718	174.8
[M-H]-	296.096224	172.3
[M+NH4]+	315.137323	185.7
[M+K]+	336.066658	173.5
[M+H-H2O]+	280.100760	160.1
[M+HCOO]-	342.101701	184.9
[M+CH3COO]-	356.117351	209.4
[M+Na-2H]-	318.078166	165.3
[M]+	297.10295142	175.5
[M]-	297.10404858	175.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.