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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.06889 153.7
[M+Na]+ 274.05083 163.9
[M+NH4]+ 269.09543 163.1
[M+K]+ 290.02477 160.7
[M-H]- 250.05433 158.8
[M+Na-2H]- 272.03628 155.2
[M]+ 251.06106 157.0
[M]- 251.06216 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.