CID 13318

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

Structural Information

Molecular Formula
C19H22FNS
SMILES
CN(C)CCCC1C2=CC=CC=C2CSC3=C1C=C(C=C3)F
InChI
InChI=1S/C19H22FNS/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
WUJFCLNGUDQLDM-UHFFFAOYSA-N
Compound name
3-(2-fluoro-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

315.1457 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15298 167.9
[M+Na]+ 338.13492 179.0
[M+NH4]+ 333.17952 177.1
[M+K]+ 354.10886 169.8
[M-H]- 314.13842 171.8
[M+Na-2H]- 336.12037 173.9
[M]+ 315.14515 171.2
[M]- 315.14625 171.2
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.