CID 3062411

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

Structural Information

Molecular Formula
C13H17NOS
SMILES
CCC1(C2=CC=CC=C2C(=O)S1)CN(C)C
InChI
InChI=1S/C13H17NOS/c1-4-13(9-14(2)3)11-8-6-5-7-10(11)12(15)16-13/h5-8H,4,9H2,1-3H3
InChIKey
IJHLMBKNFATZLA-UHFFFAOYSA-N
Compound name
3-[(dimethylamino)methyl]-3-ethyl-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.10309 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11037 151.8
[M+Na]+ 258.09231 160.4
[M-H]- 234.09581 157.9
[M+NH4]+ 253.13691 175.8
[M+K]+ 274.06625 157.8
[M+H-H2O]+ 218.10035 146.7
[M+HCOO]- 280.10129 170.8
[M+CH3COO]- 294.11694 196.1
[M+Na-2H]- 256.07776 154.5
[M]+ 235.10254 156.1
[M]- 235.10364 156.1
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.