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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11078 165.7
[M+Na]+ 320.09272 174.8
[M-H]- 296.09622 172.3
[M+NH4]+ 315.13732 185.7
[M+K]+ 336.06666 173.5
[M+H-H2O]+ 280.10076 160.1
[M+HCOO]- 342.10170 184.9
[M+CH3COO]- 356.11735 209.4
[M+Na-2H]- 318.07817 165.3
[M]+ 297.10295 175.5
[M]- 297.10405 175.5
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.