CID 211946

(2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)oxy)ethyl)dimethyl(m-fluorobenzyl)ammonium cl

Structural Information

Molecular Formula
C25H27FNOS
SMILES
C[N+](C)(CCOC1C2=CC=CC=C2CSC3=CC=CC=C13)CC4=CC(=CC=C4)F
InChI
InChI=1S/C25H27FNOS/c1-27(2,17-19-8-7-10-21(26)16-19)14-15-28-25-22-11-4-3-9-20(22)18-29-24-13-6-5-12-23(24)25/h3-13,16,25H,14-15,17-18H2,1-2H3/q+1
InChIKey
JZVWBCLYLWEVKF-UHFFFAOYSA-N
Compound name
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)ethyl-[(3-fluorophenyl)methyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.17975 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18703 199.9
[M+Na]+ 431.16897 204.2
[M-H]- 407.17247 208.1
[M+NH4]+ 426.21357 212.4
[M+K]+ 447.14291 197.4
[M+H-H2O]+ 391.17701 194.7
[M+HCOO]- 453.17795 212.7
[M+CH3COO]- 467.19360 222.6
[M+Na-2H]- 429.15442 205.0
[M]+ 408.17920 198.1
[M]- 408.18030 198.1
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.