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 185.5
[M+Na]+ 378.18622 189.6
[M-H]- 354.18972 192.8
[M+NH4]+ 373.23082 199.6
[M+K]+ 394.16016 190.4
[M+H-H2O]+ 338.19426 179.3
[M+HCOO]- 400.19520 199.3
[M+CH3COO]- 414.21085 194.9
[M+Na-2H]- 376.17167 187.5
[M]+ 355.19645 188.3
[M]- 355.19755 188.3
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