CID 54857

N-methyl-11h-dibenz(b,f)-1,4-oxathiepin-11-ethanamine ethanedioate

Structural Information

Molecular Formula
C16H17NOS
SMILES
CNCCC1C2=CC=CC=C2OC3=CC=CC=C3S1
InChI
InChI=1S/C16H17NOS/c1-17-11-10-15-12-6-2-3-7-13(12)18-14-8-4-5-9-16(14)19-15/h2-9,15,17H,10-11H2,1H3
InChIKey
KZSNBUJWVBNROD-UHFFFAOYSA-N
Compound name
2-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

271.1031 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.11038 160.8
[M+Na]+ 294.09232 172.9
[M+NH4]+ 289.13692 170.4
[M+K]+ 310.06626 164.0
[M-H]- 270.09582 166.7
[M+Na-2H]- 292.07777 167.0
[M]+ 271.10255 164.9
[M]- 271.10365 164.9
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

patents stripe