CID 453923

2cn-10me-dboa-11one

Structural Information

Molecular Formula
C15H10N2O2
SMILES
CN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)C#N
InChI
InChI=1S/C15H10N2O2/c1-17-12-4-2-3-5-14(12)19-13-7-6-10(9-16)8-11(13)15(17)18/h2-8H,1H3
InChIKey
NPEWZBSVIATWLX-UHFFFAOYSA-N
Compound name
5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.07423 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08151 154.1
[M+Na]+ 273.06345 165.8
[M-H]- 249.06695 159.2
[M+NH4]+ 268.10805 168.6
[M+K]+ 289.03739 163.7
[M+H-H2O]+ 233.07149 141.9
[M+HCOO]- 295.07243 169.6
[M+CH3COO]- 309.08808 165.1
[M+Na-2H]- 271.04890 160.9
[M]+ 250.07368 149.0
[M]- 250.07478 149.0
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.