CID 14407

Dibenz(b,e)thiepin, 6,11-dihydro-2,9-dichloro-11-(3-(dimethylamino)-1-propyl)-, hydrochloride

Structural Information

Molecular Formula
C19H21Cl2NS
SMILES
CN(C)CCCC1C2=C(CSC3=C1C=C(C=C3)Cl)C=CC(=C2)Cl
InChI
InChI=1S/C19H21Cl2NS/c1-22(2)9-3-4-16-17-10-14(20)6-5-13(17)12-23-19-8-7-15(21)11-18(16)19/h5-8,10-11,16H,3-4,9,12H2,1-2H3
InChIKey
RUXKOTFPOKLYHR-UHFFFAOYSA-N
Compound name
3-(2,9-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.07718 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.08446 179.1
[M+Na]+ 388.06640 192.7
[M+NH4]+ 383.11100 189.3
[M+K]+ 404.04034 182.0
[M-H]- 364.06990 184.3
[M+Na-2H]- 386.05185 185.4
[M]+ 365.07663 183.9
[M]- 365.07773 183.9
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

No patent data available for this compound.