CID 453958

6me-pboa-5one

Structural Information

Molecular Formula
C13H10N2O2
SMILES
CN1C2=CC=CC=C2OC3=C(C1=O)C=CC=N3
InChI
InChI=1S/C13H10N2O2/c1-15-10-6-2-3-7-11(10)17-12-9(13(15)16)5-4-8-14-12/h2-8H,1H3
InChIKey
BBMMISOHGVCAMY-UHFFFAOYSA-N
Compound name
6-methylpyrido[2,3-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

226.07423 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.081506 145.4
[M+Na]+ 249.063448 155.1
[M-H]- 225.066954 150.7
[M+NH4]+ 244.108053 161.2
[M+K]+ 265.037388 156.1
[M+H-H2O]+ 209.071490 138.3
[M+HCOO]- 271.072431 163.6
[M+CH3COO]- 285.088081 158.1
[M+Na-2H]- 247.048896 154.9
[M]+ 226.07368142 144.8
[M]- 226.07477858 144.8
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

patents stripe