CID 453957

2,4,5-trime-pboa-6one

Structural Information

Molecular Formula
C15H14N2O2
SMILES
CC1=CC(=NC2=C1N(C(=O)C3=CC=CC=C3O2)C)C
InChI
InChI=1S/C15H14N2O2/c1-9-8-10(2)16-14-13(9)17(3)15(18)11-6-4-5-7-12(11)19-14/h4-8H,1-3H3
InChIKey
NDBTYHQRGRAHID-UHFFFAOYSA-N
Compound name
2,4,5-trimethylpyrido[2,3-b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.10553 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.112806 155.1
[M+Na]+ 277.094748 165.6
[M-H]- 253.098254 160.7
[M+NH4]+ 272.139353 170.3
[M+K]+ 293.068688 166.5
[M+H-H2O]+ 237.102790 147.9
[M+HCOO]- 299.103731 172.5
[M+CH3COO]- 313.119381 167.6
[M+Na-2H]- 275.080196 162.0
[M]+ 254.10498142 155.8
[M]- 254.10607858 155.8
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.