CID 453985

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

Structural Information

Molecular Formula
C15H11N3O2
SMILES
CC1=CC(=C2C(=C1)OC3=C(C=CC=N3)C(=O)N2C)C#N
InChI
InChI=1S/C15H11N3O2/c1-9-6-10(8-16)13-12(7-9)20-14-11(4-3-5-17-14)15(19)18(13)2/h3-7H,1-2H3
InChIKey
WVVQRRCTXQZQNC-UHFFFAOYSA-N
Compound name
6,9-dimethyl-5-oxopyrido[2,3-b][1,5]benzoxazepine-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.0851 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.09238 157.1
[M+Na]+ 288.07432 169.3
[M-H]- 264.07782 161.0
[M+NH4]+ 283.11892 170.0
[M+K]+ 304.04826 167.6
[M+H-H2O]+ 248.08236 143.4
[M+HCOO]- 310.08330 171.3
[M+CH3COO]- 324.09895 167.6
[M+Na-2H]- 286.05977 163.2
[M]+ 265.08455 152.6
[M]- 265.08565 152.6
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.