CID 3062416

Benzo(c)thiophen-1(3h)-one, 3-((dimethylamino)phenylmethyl)-, (r*,r*)-

Structural Information

Molecular Formula
C17H17NOS
SMILES
CN(C)[C@@H]([C@H]1C2=CC=CC=C2C(=O)S1)C3=CC=CC=C3
InChI
InChI=1S/C17H17NOS/c1-18(2)15(12-8-4-3-5-9-12)16-13-10-6-7-11-14(13)17(19)20-16/h3-11,15-16H,1-2H3/t15-,16-/m1/s1
InChIKey
MDICOVXUDCNDQT-HZPDHXFCSA-N
Compound name
(3R)-3-[(R)-dimethylamino(phenyl)methyl]-3H-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.1031 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11038 165.4
[M+Na]+ 306.09232 172.6
[M-H]- 282.09582 174.5
[M+NH4]+ 301.13692 185.0
[M+K]+ 322.06626 168.8
[M+H-H2O]+ 266.10036 158.5
[M+HCOO]- 328.10130 183.8
[M+CH3COO]- 342.11695 177.7
[M+Na-2H]- 304.07777 166.0
[M]+ 283.10255 167.8
[M]- 283.10365 167.8
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.