CID 89588522

Phenylsulfonyl derivative 2

Structural Information

Molecular Formula
C23H27N3O2S
SMILES
C1CCN(C1)CCCC(=O)NC2=CC3=C(C=C2)SCCN3C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H27N3O2S/c27-22(9-6-14-25-12-4-5-13-25)24-19-10-11-21-20(17-19)26(15-16-29-21)23(28)18-7-2-1-3-8-18/h1-3,7-8,10-11,17H,4-6,9,12-16H2,(H,24,27)
InChIKey
NSMKNQYJLDRTTI-UHFFFAOYSA-N
Compound name
N-(4-benzoyl-2,3-dihydro-1,4-benzothiazin-6-yl)-4-pyrrolidin-1-ylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

409.1824 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.189676 197.2
[M+Na]+ 432.171618 199.5
[M-H]- 408.175124 203.2
[M+NH4]+ 427.216223 207.1
[M+K]+ 448.145558 193.6
[M+H-H2O]+ 392.179660 187.3
[M+HCOO]- 454.180601 207.1
[M+CH3COO]- 468.196251 203.9
[M+Na-2H]- 430.157066 194.5
[M]+ 409.18185142 194.4
[M]- 409.18294858 194.4
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