CID 3079512

125981-95-5

Structural Information

Molecular Formula
C17H17NO2S
SMILES
CNCCOC1=CC=CC2=C1SC3=CC=CC=C3CC2=O
InChI
InChI=1S/C17H17NO2S/c1-18-9-10-20-15-7-4-6-13-14(19)11-12-5-2-3-8-16(12)21-17(13)15/h2-8,18H,9-11H2,1H3
InChIKey
DOOQDSXLFPNMND-UHFFFAOYSA-N
Compound name
1-[2-(methylamino)ethoxy]-6H-benzo[b][1]benzothiepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.098 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10528 166.5
[M+Na]+ 322.08722 172.5
[M-H]- 298.09072 172.7
[M+NH4]+ 317.13182 183.2
[M+K]+ 338.06116 172.4
[M+H-H2O]+ 282.09526 161.4
[M+HCOO]- 344.09620 182.6
[M+CH3COO]- 358.11185 177.3
[M+Na-2H]- 320.07267 171.2
[M]+ 299.09745 167.0
[M]- 299.09855 167.0
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.