CID 3071309

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

Structural Information

Molecular Formula
C22H29NOS
SMILES
CCC1=CC2=C(C=C1)OCC3=CC=CC=C3C2SCCN(CC)CC
InChI
InChI=1S/C22H29NOS/c1-4-17-11-12-21-20(15-17)22(25-14-13-23(5-2)6-3)19-10-8-7-9-18(19)16-24-21/h7-12,15,22H,4-6,13-14,16H2,1-3H3
InChIKey
IBPCXYFWCUHMCJ-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

355.197 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.20428 186.9
[M+Na]+ 378.18622 198.2
[M+NH4]+ 373.23082 195.7
[M+K]+ 394.16016 188.6
[M-H]- 354.18972 192.7
[M+Na-2H]- 376.17167 191.6
[M]+ 355.19645 190.9
[M]- 355.19755 190.9
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