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]+ 328.172956 176.7
[M+Na]+ 350.154898 181.7
[M-H]- 326.158404 184.4
[M+NH4]+ 345.199503 191.9
[M+K]+ 366.128838 182.9
[M+H-H2O]+ 310.162940 170.9
[M+HCOO]- 372.163881 191.2
[M+CH3COO]- 386.179531 187.0
[M+Na-2H]- 348.140346 179.7
[M]+ 327.16513142 179.0
[M]- 327.16622858 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