CID 3038753

Brn 0850975

Structural Information

Molecular Formula
C20H24N2O2S2
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3S(=O)C4=C2C=C(C=C4)S(=O)C
InChI
InChI=1S/C20H24N2O2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)26(24)20-8-7-16(25(2)23)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
InChIKey
WYKSISAYPADYGV-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)-3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.12793 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.13521 189.4
[M+Na]+ 411.11715 194.5
[M-H]- 387.12065 194.4
[M+NH4]+ 406.16175 200.0
[M+K]+ 427.09109 192.8
[M+H-H2O]+ 371.12519 181.9
[M+HCOO]- 433.12613 192.4
[M+CH3COO]- 447.14178 196.5
[M+Na-2H]- 409.10260 188.1
[M]+ 388.12738 186.3
[M]- 388.12848 186.3
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.