CID 54857

2-(6h-benzo[b][1,5]benzoxathiepin-6-yl)-n-methylethanamine

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 158.9
[M+Na]+ 294.09232 164.8
[M-H]- 270.09582 165.6
[M+NH4]+ 289.13692 175.4
[M+K]+ 310.06626 165.3
[M+H-H2O]+ 254.10036 153.9
[M+HCOO]- 316.10130 174.3
[M+CH3COO]- 330.11695 170.1
[M+Na-2H]- 292.07777 165.2
[M]+ 271.10255 158.5
[M]- 271.10365 158.5
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