CID 78119142

Phenylsulfonyl derivative 4

Structural Information

Molecular Formula
C22H28N2O3S2
SMILES
CC1CCCN1CCCOC2=CC3=C(C=C2)SCCN3S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H28N2O3S2/c1-18-7-5-12-23(18)13-6-15-27-19-10-11-22-21(17-19)24(14-16-28-22)29(25,26)20-8-3-2-4-9-20/h2-4,8-11,17-18H,5-7,12-16H2,1H3
InChIKey
OBXKKQAGOFTSNE-UHFFFAOYSA-N
Compound name
4-(benzenesulfonyl)-6-[3-(2-methylpyrrolidin-1-yl)propoxy]-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

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.16142 201.6
[M+Na]+ 455.14336 207.2
[M-H]- 431.14686 207.8
[M+NH4]+ 450.18796 211.9
[M+K]+ 471.11730 200.8
[M+H-H2O]+ 415.15140 193.5
[M+HCOO]- 477.15234 206.8
[M+CH3COO]- 491.16799 208.9
[M+Na-2H]- 453.12881 200.1
[M]+ 432.15359 203.0
[M]- 432.15469 203.0
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