CID 453953

2cl-5et-pboa-6one

Structural Information

Molecular Formula
C14H11ClN2O2
SMILES
CCN1C2=C(N=C(C=C2)Cl)OC3=CC=CC=C3C1=O
InChI
InChI=1S/C14H11ClN2O2/c1-2-17-10-7-8-12(15)16-13(10)19-11-6-4-3-5-9(11)14(17)18/h3-8H,2H2,1H3
InChIKey
NHZLSVSTKSZEPP-UHFFFAOYSA-N
Compound name
2-chloro-5-ethylpyrido[2,3-b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.0509 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.05818 156.3
[M+Na]+ 297.04012 167.8
[M-H]- 273.04362 161.2
[M+NH4]+ 292.08472 171.4
[M+K]+ 313.01406 167.4
[M+H-H2O]+ 257.04816 148.9
[M+HCOO]- 319.04910 169.8
[M+CH3COO]- 333.06475 168.6
[M+Na-2H]- 295.02557 164.0
[M]+ 274.05035 158.2
[M]- 274.05145 158.2
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.