CID 3071308

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

Structural Information

Molecular Formula
C20H24ClNOS
SMILES
CCN(CC)CCSC1C2=CC=CC=C2COC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C20H24ClNOS/c1-3-22(4-2)11-12-24-20-17-8-6-5-7-15(17)14-23-19-10-9-16(21)13-18(19)20/h5-10,13,20H,3-4,11-12,14H2,1-2H3
InChIKey
AENHQLORGPJKEI-UHFFFAOYSA-N
Compound name
2-[(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

361.1267 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13398 184.2
[M+Na]+ 384.11592 196.7
[M+NH4]+ 379.16052 193.6
[M+K]+ 400.08986 186.7
[M-H]- 360.11942 190.2
[M+Na-2H]- 382.10137 189.4
[M]+ 361.12615 188.7
[M]- 361.12725 188.7
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