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]+ 410.18968 197.2
[M+Na]+ 432.17162 199.5
[M-H]- 408.17512 203.2
[M+NH4]+ 427.21622 207.1
[M+K]+ 448.14556 193.6
[M+H-H2O]+ 392.17966 187.3
[M+HCOO]- 454.18060 207.1
[M+CH3COO]- 468.19625 203.9
[M+Na-2H]- 430.15707 194.5
[M]+ 409.18185 194.4
[M]- 409.18295 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