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]+ 255.11281 155.1
[M+Na]+ 277.09475 165.6
[M-H]- 253.09825 160.7
[M+NH4]+ 272.13935 170.3
[M+K]+ 293.06869 166.5
[M+H-H2O]+ 237.10279 147.9
[M+HCOO]- 299.10373 172.5
[M+CH3COO]- 313.11938 167.6
[M+Na-2H]- 275.08020 162.0
[M]+ 254.10498 155.8
[M]- 254.10608 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.