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]+ 238.089626 151.4
[M+Na]+ 260.071568 160.3
[M-H]- 236.075074 157.9
[M+NH4]+ 255.116173 173.6
[M+K]+ 276.045508 158.3
[M+H-H2O]+ 220.079610 145.9
[M+HCOO]- 282.080551 171.0
[M+CH3COO]- 296.096201 196.7
[M+Na-2H]- 258.057016 152.8
[M]+ 237.08180142 156.9
[M]- 237.08289858 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.