CID 453955

5(2mepr)-pboa-6one

Structural Information

Molecular Formula
C16H16N2O2
SMILES
CC(C)CN1C2=C(N=CC=C2)OC3=CC=CC=C3C1=O
InChI
InChI=1S/C16H16N2O2/c1-11(2)10-18-13-7-5-9-17-15(13)20-14-8-4-3-6-12(14)16(18)19/h3-9,11H,10H2,1-2H3
InChIKey
VOQTUNKCPVUZDT-UHFFFAOYSA-N
Compound name
5-(2-methylpropyl)pyrido[2,3-b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

268.1212 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12848 158.5
[M+Na]+ 291.11042 166.7
[M-H]- 267.11392 163.3
[M+NH4]+ 286.15502 172.6
[M+K]+ 307.08436 167.6
[M+H-H2O]+ 251.11846 151.0
[M+HCOO]- 313.11940 174.8
[M+CH3COO]- 327.13505 169.9
[M+Na-2H]- 289.09587 165.3
[M]+ 268.12065 158.2
[M]- 268.12175 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

patents stripe