CID 3062395

6-((dimethylamino)methyl)thieno(3,4-d)-1,3-benzodioxol-8(6h)-one hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₃NO₃S

SMILES

CN(C)CC1C2=C(C3=C(C=C2)OCO3)C(=O)S1

InChI

InChI=1S/C12H13NO3S/c1-13(2)5-9-7-3-4-8-11(16-6-15-8)10(7)12(14)17-9/h3-4,9H,5-6H2,1-2H3

InChIKey

COOVMHQRNITAHH-UHFFFAOYSA-N

Compound name

6-[(dimethylamino)methyl]-6H-thieno[3,4-g][1,3]benzodioxol-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.06161 Da
Monoisotopic Mass: 1.8
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]+	252.068886	154.0
[M+Na]+	274.050828	163.6
[M-H]-	250.054334	162.8
[M+NH4]+	269.095433	175.7
[M+K]+	290.024768	164.0
[M+H-H2O]+	234.058870	150.6
[M+HCOO]-	296.059811	171.6
[M+CH3COO]-	310.075461	168.1
[M+Na-2H]-	272.036276	156.6
[M]+	251.06106142	160.5
[M]-	251.06215858	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.