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 176.7
[M+Na]+ 350.15490 181.7
[M-H]- 326.15840 184.4
[M+NH4]+ 345.19950 191.9
[M+K]+ 366.12884 182.9
[M+H-H2O]+ 310.16294 170.9
[M+HCOO]- 372.16388 191.2
[M+CH3COO]- 386.17953 187.0
[M+Na-2H]- 348.14035 179.7
[M]+ 327.16513 179.0
[M]- 327.16623 179.0
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