CID 71555928

Phenylsulfonyl derivative 3

Structural Information

Molecular Formula
C22H28N2O3S2
SMILES
C1CCN(CC1)CCCOC2=CC3=C(C=C2)SCCN3S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H28N2O3S2/c25-29(26,20-8-3-1-4-9-20)24-15-17-28-22-11-10-19(18-21(22)24)27-16-7-14-23-12-5-2-6-13-23/h1,3-4,8-11,18H,2,5-7,12-17H2
InChIKey
DHYQKBDAADLGAK-UHFFFAOYSA-N
Compound name
4-(benzenesulfonyl)-6-(3-piperidin-1-ylpropoxy)-2,3-dihydro-1,4-benzothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

432.15414 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.16142 198.0
[M+Na]+ 455.14336 201.4
[M-H]- 431.14686 202.7
[M+NH4]+ 450.18796 205.6
[M+K]+ 471.11730 194.6
[M+H-H2O]+ 415.15140 188.3
[M+HCOO]- 477.15234 200.8
[M+CH3COO]- 491.16799 203.9
[M+Na-2H]- 453.12881 199.4
[M]+ 432.15359 196.2
[M]- 432.15469 196.2
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

patents stripe