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]+ 318.07140 172.8
[M+Na]+ 340.05334 181.6
[M-H]- 316.05684 182.1
[M+NH4]+ 335.09794 192.2
[M+K]+ 356.02728 176.2
[M+H-H2O]+ 300.06138 166.9
[M+HCOO]- 362.06232 186.6
[M+CH3COO]- 376.07797 185.0
[M+Na-2H]- 338.03879 172.3
[M]+ 317.06357 177.8
[M]- 317.06467 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.