CID 3067362

N,n-diethyl-11h-dibenzo(b,e)(1,4)oxathiepin-11-ethanamine

Structural Information

Molecular Formula
C19H23NOS
SMILES
CCN(CC)CCC1C2=CC=CC=C2SC3=CC=CC=C3O1
InChI
InChI=1S/C19H23NOS/c1-3-20(4-2)14-13-16-15-9-5-7-11-18(15)22-19-12-8-6-10-17(19)21-16/h5-12,16H,3-4,13-14H2,1-2H3
InChIKey
MBGLBBVRZGIUDD-UHFFFAOYSA-N
Compound name
2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

313.15002 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.15730 172.2
[M+Na]+ 336.13924 176.9
[M-H]- 312.14274 179.7
[M+NH4]+ 331.18384 187.7
[M+K]+ 352.11318 178.1
[M+H-H2O]+ 296.14728 166.5
[M+HCOO]- 358.14822 187.1
[M+CH3COO]- 372.16387 182.6
[M+Na-2H]- 334.12469 176.4
[M]+ 313.14947 173.8
[M]- 313.15057 173.8
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