CID 3067911

2-chloro-11-(1-methyl-4-piperidyl)-11h-dibenz(b,f)-1,4-oxathiepin hydrogen maleate

Structural Information

Molecular Formula
C19H20ClNOS
SMILES
CN1CCC(CC1)C2C3=C(C=CC(=C3)Cl)OC4=CC=CC=C4S2
InChI
InChI=1S/C19H20ClNOS/c1-21-10-8-13(9-11-21)19-15-12-14(20)6-7-16(15)22-17-4-2-3-5-18(17)23-19/h2-7,12-13,19H,8-11H2,1H3
InChIKey
IFACQIJBFUSDCD-UHFFFAOYSA-N
Compound name
4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

345.0954 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.10268 180.2
[M+Na]+ 368.08462 194.2
[M+NH4]+ 363.12922 190.1
[M+K]+ 384.05856 184.1
[M-H]- 344.08812 187.1
[M+Na-2H]- 366.07007 186.2
[M]+ 345.09485 185.2
[M]- 345.09595 185.2
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

patents stripe