CID 14395

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

Structural Information

Molecular Formula
C19H22ClNS
SMILES
CN(C)CCCC1C2=CC=CC=C2CSC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C19H22ClNS/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3
InChIKey
GYEWTNMUDIIJGL-UHFFFAOYSA-N
Compound name
3-(2-chloro-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

331.11615 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12343 174.9
[M+Na]+ 354.10537 181.8
[M-H]- 330.10887 181.9
[M+NH4]+ 349.14997 192.2
[M+K]+ 370.07931 180.3
[M+H-H2O]+ 314.11341 169.8
[M+HCOO]- 376.11435 186.1
[M+CH3COO]- 390.13000 185.5
[M+Na-2H]- 352.09082 177.4
[M]+ 331.11560 177.2
[M]- 331.11670 177.2
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.