CID 453993

6,9-dime-7meso2-pboa-5one

Structural Information

Molecular Formula
C15H14N2O4S
SMILES
CC1=CC2=C(C(=C1)S(=O)(=O)C)N(C(=O)C3=C(O2)N=CC=C3)C
InChI
InChI=1S/C15H14N2O4S/c1-9-7-11-13(12(8-9)22(3,19)20)17(2)15(18)10-5-4-6-16-14(10)21-11/h4-8H,1-3H3
InChIKey
PFMAHKVRYQKRBY-UHFFFAOYSA-N
Compound name
6,9-dimethyl-7-methylsulfonylpyrido[2,3-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.0674 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07468 169.6
[M+Na]+ 341.05662 179.7
[M-H]- 317.06012 175.2
[M+NH4]+ 336.10122 182.4
[M+K]+ 357.03056 181.4
[M+H-H2O]+ 301.06466 163.1
[M+HCOO]- 363.06560 181.4
[M+CH3COO]- 377.08125 206.8
[M+Na-2H]- 339.04207 174.9
[M]+ 318.06685 173.1
[M]- 318.06795 173.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.