CID 3068922

8-chloro-2-fluoro-6-(1-methyl-4-piperidyl)-6h-dibenz(b,e)-1,4-oxathiepin hydrogen maleate

Structural Information

Molecular Formula
C19H19ClFNOS
SMILES
CN1CCC(CC1)C2C3=C(C=CC(=C3)Cl)SC4=C(O2)C=CC(=C4)F
InChI
InChI=1S/C19H19ClFNOS/c1-22-8-6-12(7-9-22)19-15-10-13(20)2-5-17(15)24-18-11-14(21)3-4-16(18)23-19/h2-5,10-12,19H,6-9H2,1H3
InChIKey
BUIDXHSDSWIKTB-UHFFFAOYSA-N
Compound name
4-(8-chloro-2-fluoro-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.086 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09328 179.4
[M+Na]+ 386.07522 187.4
[M-H]- 362.07872 186.0
[M+NH4]+ 381.11982 192.5
[M+K]+ 402.04916 185.7
[M+H-H2O]+ 346.08326 171.8
[M+HCOO]- 408.08420 183.9
[M+CH3COO]- 422.09985 188.7
[M+Na-2H]- 384.06067 180.2
[M]+ 363.08545 176.9
[M]- 363.08655 176.9
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.