CID 3038757

Brn 0847329

Structural Information

Molecular Formula
C19H22N2O2S2
SMILES
CS(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3CC2N4CCNCC4
InChI
InChI=1S/C19H22N2O2S2/c1-24(22)15-6-7-19-16(13-15)17(21-10-8-20-9-11-21)12-14-4-2-3-5-18(14)25(19)23/h2-7,13,17,20H,8-12H2,1H3
InChIKey
NOWZHTONUAVMMU-UHFFFAOYSA-N
Compound name
3-methylsulfinyl-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

374.11227 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11955 182.1
[M+Na]+ 397.10149 192.9
[M+NH4]+ 392.14609 189.9
[M+K]+ 413.07543 183.5
[M-H]- 373.10499 185.6
[M+Na-2H]- 395.08694 186.6
[M]+ 374.11172 185.6
[M]- 374.11282 185.6
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.