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 154.0
[M+Na]+ 274.05083 163.6
[M-H]- 250.05433 162.8
[M+NH4]+ 269.09543 175.7
[M+K]+ 290.02477 164.0
[M+H-H2O]+ 234.05887 150.6
[M+HCOO]- 296.05981 171.6
[M+CH3COO]- 310.07546 168.1
[M+Na-2H]- 272.03628 156.6
[M]+ 251.06106 160.5
[M]- 251.06216 160.5
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.