CID 54851

N,n-dimethyl-11h-dibenz(b,f)-1,4-oxathiepin-11-ethanamine oxalate

Structural Information

Molecular Formula
C17H19NOS
SMILES
CN(C)CCC1C2=CC=CC=C2OC3=CC=CC=C3S1
InChI
InChI=1S/C17H19NOS/c1-18(2)12-11-16-13-7-3-4-8-14(13)19-15-9-5-6-10-17(15)20-16/h3-10,16H,11-12H2,1-2H3
InChIKey
UAFVYCBWJBEHFW-UHFFFAOYSA-N
Compound name
2-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

285.11874 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.12602 165.0
[M+Na]+ 308.10796 177.0
[M+NH4]+ 303.15256 174.7
[M+K]+ 324.08190 168.4
[M-H]- 284.11146 171.1
[M+Na-2H]- 306.09341 171.2
[M]+ 285.11819 169.2
[M]- 285.11929 169.2
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