CID 16072306

Nsc98602

Structural Information

Molecular Formula
C15H13NO5S
SMILES
C1[C@@H]2C3C([C@H]1C4C2N4S(=O)(=O)C5=CC=CC=C5)C(=O)OC3=O
InChI
InChI=1S/C15H13NO5S/c17-14-10-8-6-9(11(10)15(18)21-14)13-12(8)16(13)22(19,20)7-4-2-1-3-5-7/h1-5,8-13H,6H2/t8-,9+,10?,11?,12?,13?,16?
InChIKey
BCNVYFZUCFQHMB-GBZOVYLJSA-N
Compound name
(1S,7R)-9-(benzenesulfonyl)-4-oxa-9-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.05145 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.05873 170.3
[M+Na]+ 342.04067 183.1
[M-H]- 318.04417 179.0
[M+NH4]+ 337.08527 187.0
[M+K]+ 358.01461 179.0
[M+H-H2O]+ 302.04871 169.4
[M+HCOO]- 364.04965 182.3
[M+CH3COO]- 378.06530 182.6
[M+Na-2H]- 340.02612 171.3
[M]+ 319.05090 179.8
[M]- 319.05200 179.8
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.