CID 3071311

2-ethyl-11-(2-(dimethylamino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin

Structural Information

Molecular Formula
C20H25NOS
SMILES
CCC1=CC2=C(C=C1)OCC3=CC=CC=C3C2SCCN(C)C
InChI
InChI=1S/C20H25NOS/c1-4-15-9-10-19-18(13-15)20(23-12-11-21(2)3)17-8-6-5-7-16(17)14-22-19/h5-10,13,20H,4,11-12,14H2,1-3H3
InChIKey
WVUUFOZGUYRUKT-UHFFFAOYSA-N
Compound name
2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

327.16568 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17296 178.3
[M+Na]+ 350.15490 190.0
[M+NH4]+ 345.19950 187.4
[M+K]+ 366.12884 180.9
[M-H]- 326.15840 184.3
[M+Na-2H]- 348.14035 183.5
[M]+ 327.16513 182.4
[M]- 327.16623 182.4
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

patents stripe