CID 54859

3-(6h-benzo[b][1,5]benzoxathiepin-6-yl)-n-methylpropan-1-amine

Structural Information

Molecular Formula
C17H19NOS
SMILES
CNCCCC1C2=CC=CC=C2OC3=CC=CC=C3S1
InChI
InChI=1S/C17H19NOS/c1-18-12-6-11-16-13-7-2-3-8-14(13)19-15-9-4-5-10-17(15)20-16/h2-5,7-10,16,18H,6,11-12H2,1H3
InChIKey
OKHWNJARAFKRRE-UHFFFAOYSA-N
Compound name
3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N-methylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

285.11874 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.12602 163.3
[M+Na]+ 308.10796 168.7
[M-H]- 284.11146 169.8
[M+NH4]+ 303.15256 179.2
[M+K]+ 324.08190 169.1
[M+H-H2O]+ 268.11600 158.1
[M+HCOO]- 330.11694 178.4
[M+CH3COO]- 344.13259 174.0
[M+Na-2H]- 306.09341 169.1
[M]+ 285.11819 163.1
[M]- 285.11929 163.1
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

patents stripe