CID 3062413

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

Structural Information

Molecular Formula
C14H19NOS
SMILES
CCCC1(C2=CC=CC=C2C(=O)S1)CN(C)C
InChI
InChI=1S/C14H19NOS/c1-4-9-14(10-15(2)3)12-8-6-5-7-11(12)13(16)17-14/h5-8H,4,9-10H2,1-3H3
InChIKey
HDORITZEMNWDTQ-UHFFFAOYSA-N
Compound name
3-[(dimethylamino)methyl]-3-propyl-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.11873 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.12601 156.3
[M+Na]+ 272.10795 164.4
[M-H]- 248.11145 162.2
[M+NH4]+ 267.15255 179.7
[M+K]+ 288.08189 161.6
[M+H-H2O]+ 232.11599 151.0
[M+HCOO]- 294.11693 175.0
[M+CH3COO]- 308.13258 199.0
[M+Na-2H]- 270.09340 158.5
[M]+ 249.11818 160.9
[M]- 249.11928 160.9
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.