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 180.2
[M+Na]+ 388.06640 188.9
[M-H]- 364.06990 186.6
[M+NH4]+ 383.11100 197.0
[M+K]+ 404.04034 186.7
[M+H-H2O]+ 348.07444 175.4
[M+HCOO]- 410.07538 186.9
[M+CH3COO]- 424.09103 190.5
[M+Na-2H]- 386.05185 181.6
[M]+ 365.07663 184.0
[M]- 365.07773 184.0
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.