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 185.0
[M+Na]+ 397.10149 189.5
[M-H]- 373.10499 188.6
[M+NH4]+ 392.14609 195.3
[M+K]+ 413.07543 187.1
[M+H-H2O]+ 357.10953 178.0
[M+HCOO]- 419.11047 187.1
[M+CH3COO]- 433.12612 191.7
[M+Na-2H]- 395.08694 184.5
[M]+ 374.11172 179.7
[M]- 374.11282 179.7
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.