CID 453970

7cn-6me-pboa-5one

Structural Information

Molecular Formula
C14H9N3O2
SMILES
CN1C2=C(C=CC=C2OC3=C(C1=O)C=CC=N3)C#N
InChI
InChI=1S/C14H9N3O2/c1-17-12-9(8-15)4-2-6-11(12)19-13-10(14(17)18)5-3-7-16-13/h2-7H,1H3
InChIKey
YENCYEFWLBZRGS-UHFFFAOYSA-N
Compound name
6-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepine-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.06947 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.07675 152.8
[M+Na]+ 274.05869 164.7
[M-H]- 250.06219 156.5
[M+NH4]+ 269.10329 165.9
[M+K]+ 290.03263 162.9
[M+H-H2O]+ 234.06673 139.1
[M+HCOO]- 296.06767 167.4
[M+CH3COO]- 310.08332 163.5
[M+Na-2H]- 272.04414 160.0
[M]+ 251.06892 147.7
[M]- 251.07002 147.7
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.