CID 3068916

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

Structural Information

Molecular Formula
C19H20ClNOS
SMILES
CN1CCC(CC1)C2C3=C(C=CC(=C3)Cl)SC4=CC=CC=C4O2
InChI
InChI=1S/C19H20ClNOS/c1-21-10-8-13(9-11-21)19-15-12-14(20)6-7-17(15)23-18-5-3-2-4-16(18)22-19/h2-7,12-13,19H,8-11H2,1H3
InChIKey
DJBLGERXKWAXLD-UHFFFAOYSA-N
Compound name
4-(8-chloro-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 177.9
[M+Na]+ 368.08462 185.1
[M-H]- 344.08812 185.4
[M+NH4]+ 363.12922 191.4
[M+K]+ 384.05856 183.6
[M+H-H2O]+ 328.09266 171.1
[M+HCOO]- 390.09360 183.4
[M+CH3COO]- 404.10925 187.3
[M+Na-2H]- 366.07007 179.8
[M]+ 345.09485 175.8
[M]- 345.09595 175.8
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.