CID 37177

A9pr5v1g3j

Structural Information

Molecular Formula

C₂₀H₂₂N₂O₂S

SMILES

CN(C)CC(=O)C1=CC2=C(C=C1)SC3=C2C=C(C=C3)C(=O)CN(C)C

InChI

InChI=1S/C20H22N2O2S/c1-21(2)11-17(23)13-5-7-19-15(9-13)16-10-14(6-8-20(16)25-19)18(24)12-22(3)4/h5-10H,11-12H2,1-4H3

InChIKey

LHEGATUXJNBGRM-UHFFFAOYSA-N

Compound name

2-(dimethylamino)-1-[8-[2-(dimethylamino)acetyl]dibenzothiophen-2-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 354.1402 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	355.147476	185.4
[M+Na]+	377.129418	192.5
[M-H]-	353.132924	193.6
[M+NH4]+	372.174023	203.5
[M+K]+	393.103358	189.8
[M+H-H2O]+	337.137460	178.2
[M+HCOO]-	399.138401	204.4
[M+CH3COO]-	413.154051	226.7
[M+Na-2H]-	375.114866	185.6
[M]+	354.13965142	193.9
[M]-	354.14074858	193.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe