CID 209471

1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-piperidinol maleate

Structural Information

Molecular Formula
C19H20ClNOS
SMILES
C1CN(CCC1O)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C19H20ClNOS/c20-14-5-6-19-16(12-14)17(21-9-7-15(22)8-10-21)11-13-3-1-2-4-18(13)23-19/h1-6,12,15,17,22H,7-11H2
InChIKey
KYBMVRKSTYTRGR-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.0954 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.10268 177.9
[M+Na]+ 368.08462 184.4
[M-H]- 344.08812 183.5
[M+NH4]+ 363.12922 191.9
[M+K]+ 384.05856 181.4
[M+H-H2O]+ 328.09266 171.6
[M+HCOO]- 390.09360 182.7
[M+CH3COO]- 404.10925 186.6
[M+Na-2H]- 366.07007 179.1
[M]+ 345.09485 173.8
[M]- 345.09595 173.8
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.