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 183.2
[M+Na]+ 384.11592 189.6
[M-H]- 360.11942 190.5
[M+NH4]+ 379.16052 198.0
[M+K]+ 400.08986 189.4
[M+H-H2O]+ 344.12396 177.5
[M+HCOO]- 406.12490 193.5
[M+CH3COO]- 420.14055 193.2
[M+Na-2H]- 382.10137 185.8
[M]+ 361.12615 187.4
[M]- 361.12725 187.4
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