CID 453988

140413-31-6

Structural Information

Molecular Formula
C16H14N2O4
SMILES
CC1=CC(=C2C(=C1)OC3=C(C=CC=N3)C(=O)N2C)C(=O)OC
InChI
InChI=1S/C16H14N2O4/c1-9-7-11(16(20)21-3)13-12(8-9)22-14-10(5-4-6-17-14)15(19)18(13)2/h4-8H,1-3H3
InChIKey
MJMDFEZUPZGSHT-UHFFFAOYSA-N
Compound name
methyl 6,9-dimethyl-5-oxopyrido[2,3-b][1,5]benzoxazepine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.09537 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.102646 164.0
[M+Na]+ 321.084588 173.8
[M-H]- 297.088094 169.7
[M+NH4]+ 316.129193 177.3
[M+K]+ 337.058528 176.0
[M+H-H2O]+ 281.092630 156.5
[M+HCOO]- 343.093571 180.7
[M+CH3COO]- 357.109221 206.6
[M+Na-2H]- 319.070036 169.6
[M]+ 298.09482142 166.5
[M]- 298.09591858 166.5
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.