CID 3062419

6-chloro-3-((dimethylamino)phenylmethyl)benzo(c)thiophen-1(3h)-one hydrochloride

Structural Information

Molecular Formula
C17H16ClNOS
SMILES
CN(C)C(C1C2=C(C=C(C=C2)Cl)C(=O)S1)C3=CC=CC=C3
InChI
InChI=1S/C17H16ClNOS/c1-19(2)15(11-6-4-3-5-7-11)16-13-9-8-12(18)10-14(13)17(20)21-16/h3-10,15-16H,1-2H3
InChIKey
JMKGMALLFOQKJB-UHFFFAOYSA-N
Compound name
6-chloro-3-[dimethylamino(phenyl)methyl]-3H-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.06412 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.071396 172.8
[M+Na]+ 340.053338 181.6
[M-H]- 316.056844 182.1
[M+NH4]+ 335.097943 192.2
[M+K]+ 356.027278 176.2
[M+H-H2O]+ 300.061380 166.9
[M+HCOO]- 362.062321 186.6
[M+CH3COO]- 376.077971 185.0
[M+Na-2H]- 338.038786 172.3
[M]+ 317.06357142 177.8
[M]- 317.06466858 177.8
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.