CID 55319

85195-85-3

Structural Information

Molecular Formula
C22H28FN3O3S2
SMILES
CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=CC(=C3)F
InChI
InChI=1S/C22H28FN3O3S2/c1-24(2)31(28,29)18-5-6-21-19(15-18)20(26-9-7-25(8-10-26)11-12-27)13-16-3-4-17(23)14-22(16)30-21/h3-6,14-15,20,27H,7-13H2,1-2H3
InChIKey
OKWZISDUPQFLIR-UHFFFAOYSA-N
Compound name
9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N,N-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.1556 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.16288 204.0
[M+Na]+ 488.14482 211.8
[M+NH4]+ 483.18942 209.4
[M+K]+ 504.11876 203.9
[M-H]- 464.14832 205.4
[M+Na-2H]- 486.13027 206.9
[M]+ 465.15505 206.3
[M]- 465.15615 206.3
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.