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 170.0
[M+Na]+ 338.13492 175.4
[M-H]- 314.13842 175.8
[M+NH4]+ 333.17952 186.8
[M+K]+ 354.10886 174.8
[M+H-H2O]+ 298.14296 163.7
[M+HCOO]- 360.14390 184.3
[M+CH3COO]- 374.15955 180.2
[M+Na-2H]- 336.12037 172.3
[M]+ 315.14515 169.2
[M]- 315.14625 169.2
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.