CID 3062415

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

Structural Information

Molecular Formula
C17H17NOS
SMILES
CN(C)CC1(C2=CC=CC=C2C(=O)S1)C3=CC=CC=C3
InChI
InChI=1S/C17H17NOS/c1-18(2)12-17(13-8-4-3-5-9-13)15-11-7-6-10-14(15)16(19)20-17/h3-11H,12H2,1-2H3
InChIKey
RIAPCQGYKIXZEW-UHFFFAOYSA-N
Compound name
3-[(dimethylamino)methyl]-3-phenyl-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.1031 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11038 164.8
[M+Na]+ 306.09232 173.3
[M-H]- 282.09582 174.1
[M+NH4]+ 301.13692 186.5
[M+K]+ 322.06626 169.2
[M+H-H2O]+ 266.10036 158.2
[M+HCOO]- 328.10130 184.3
[M+CH3COO]- 342.11695 177.7
[M+Na-2H]- 304.07777 167.8
[M]+ 283.10255 168.1
[M]- 283.10365 168.1
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.