CID 3038756

8-chloro-10-piperazino-10,11-dihydrodibenzo(b,f)thiepin 5-oxide maleate

Structural Information

Molecular Formula
C18H19ClN2OS
SMILES
C1CN(CCN1)C2CC3=CC=CC=C3S(=O)C4=C2C=C(C=C4)Cl
InChI
InChI=1S/C18H19ClN2OS/c19-14-5-6-18-15(12-14)16(21-9-7-20-8-10-21)11-13-3-1-2-4-17(13)23(18)22/h1-6,12,16,20H,7-11H2
InChIKey
QTRAXBXOEVRZSN-UHFFFAOYSA-N
Compound name
3-chloro-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.09067 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.09795 177.9
[M+Na]+ 369.07989 185.2
[M-H]- 345.08339 182.3
[M+NH4]+ 364.12449 190.5
[M+K]+ 385.05383 181.7
[M+H-H2O]+ 329.08793 170.1
[M+HCOO]- 391.08887 181.9
[M+CH3COO]- 405.10452 186.2
[M+Na-2H]- 367.06534 179.4
[M]+ 346.09012 173.2
[M]- 346.09122 173.2
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

No patent data available for this compound.