CID 3062392

3-((dimethylamino)methyl)-6-methoxybenzo(c)thiophen-1(3h)-one hydrochloride

Structural Information

Molecular Formula
C12H15NO2S
SMILES
CN(C)CC1C2=C(C=C(C=C2)OC)C(=O)S1
InChI
InChI=1S/C12H15NO2S/c1-13(2)7-11-9-5-4-8(15-3)6-10(9)12(14)16-11/h4-6,11H,7H2,1-3H3
InChIKey
VOZGRYNGOKXLPJ-UHFFFAOYSA-N
Compound name
3-[(dimethylamino)methyl]-6-methoxy-3H-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.08235 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.08963 151.4
[M+Na]+ 260.07157 160.3
[M-H]- 236.07507 157.9
[M+NH4]+ 255.11617 173.6
[M+K]+ 276.04551 158.3
[M+H-H2O]+ 220.07961 145.9
[M+HCOO]- 282.08055 171.0
[M+CH3COO]- 296.09620 196.7
[M+Na-2H]- 258.05702 152.8
[M]+ 237.08180 156.9
[M]- 237.08290 156.9
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.