CID 3062407

3-((dimethylamino)methyl)-6-(phenylmethoxy)benzo(c)thiophen-1(3h)-one hydrochloride

Structural Information

Molecular Formula
C18H19NO2S
SMILES
CN(C)CC1C2=C(C=C(C=C2)OCC3=CC=CC=C3)C(=O)S1
InChI
InChI=1S/C18H19NO2S/c1-19(2)11-17-15-9-8-14(10-16(15)18(20)22-17)21-12-13-6-4-3-5-7-13/h3-10,17H,11-12H2,1-2H3
InChIKey
ADKJANZLSKQEQL-UHFFFAOYSA-N
Compound name
3-[(dimethylamino)methyl]-6-phenylmethoxy-3H-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.11365 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12093 172.0
[M+Na]+ 336.10287 184.7
[M+NH4]+ 331.14747 181.6
[M+K]+ 352.07681 176.4
[M-H]- 312.10637 177.6
[M+Na-2H]- 334.08832 179.1
[M]+ 313.11310 175.9
[M]- 313.11420 175.9
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.