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 173.0
[M+Na]+ 336.10287 180.7
[M-H]- 312.10637 182.1
[M+NH4]+ 331.14747 191.5
[M+K]+ 352.07681 176.7
[M+H-H2O]+ 296.11091 165.8
[M+HCOO]- 358.11185 192.3
[M+CH3COO]- 372.12750 210.3
[M+Na-2H]- 334.08832 173.6
[M]+ 313.11310 178.0
[M]- 313.11420 178.0
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.