CID 89207

16185-12-9

Structural Information

Molecular Formula
C20H24N2O2S2
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C20H24N2O2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)25-20-8-7-16(14-17(18)20)26(2,23)24/h3-8,14,18H,9-13H2,1-2H3
InChIKey
HCROLNHTLUQIOD-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.12793 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.13521 191.1
[M+Na]+ 411.11715 202.1
[M+NH4]+ 406.16175 198.9
[M+K]+ 427.09109 192.3
[M-H]- 387.12065 194.5
[M+Na-2H]- 409.10260 195.8
[M]+ 388.12738 194.7
[M]- 388.12848 194.7
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.