CID 3067381

(+-)-n,n-dimethyl-11h-dibenzo(b,e)(1,4)oxathiepin-11-ethanamine hydrochloride

Structural Information

Molecular Formula
C17H19NOS
SMILES
CN(C)CCC1C2=CC=CC=C2SC3=CC=CC=C3O1
InChI
InChI=1S/C17H19NOS/c1-18(2)12-11-14-13-7-3-5-9-16(13)20-17-10-6-4-8-15(17)19-14/h3-10,14H,11-12H2,1-2H3
InChIKey
UPPXXYDTADEQLG-UHFFFAOYSA-N
Compound name
2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.11874 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.126016 163.4
[M+Na]+ 308.107958 168.9
[M-H]- 284.111464 171.3
[M+NH4]+ 303.152563 179.9
[M+K]+ 324.081898 170.6
[M+H-H2O]+ 268.116000 158.1
[M+HCOO]- 330.116941 178.9
[M+CH3COO]- 344.132591 174.7
[M+Na-2H]- 306.093406 168.5
[M]+ 285.11819142 164.4
[M]- 285.11928858 164.4
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.