CID 3067919

82393-97-3

Structural Information

Molecular Formula
C17H17NO2S
SMILES
COC1=CC=CC2=C1SCC3=CC=CC=C3C2CC(=O)N
InChI
InChI=1S/C17H17NO2S/c1-20-15-8-4-7-13-14(9-16(18)19)12-6-3-2-5-11(12)10-21-17(13)15/h2-8,14H,9-10H2,1H3,(H2,18,19)
InChIKey
WKZHDKMHJAWMNR-UHFFFAOYSA-N
Compound name
2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

299.098 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10528 166.5
[M+Na]+ 322.08722 172.1
[M-H]- 298.09072 172.2
[M+NH4]+ 317.13182 182.8
[M+K]+ 338.06116 172.4
[M+H-H2O]+ 282.09526 161.6
[M+HCOO]- 344.09620 181.0
[M+CH3COO]- 358.11185 176.9
[M+Na-2H]- 320.07267 169.3
[M]+ 299.09745 165.5
[M]- 299.09855 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.