CID 453973

6,9dime-3no2-pboa-5one

Structural Information

Molecular Formula
C14H11N3O4
SMILES
CC1=CC2=C(C=C1)N(C(=O)C3=C(O2)N=CC(=C3)[N+](=O)[O-])C
InChI
InChI=1S/C14H11N3O4/c1-8-3-4-11-12(5-8)21-13-10(14(18)16(11)2)6-9(7-15-13)17(19)20/h3-7H,1-2H3
InChIKey
VIOKXWDSFLJROB-UHFFFAOYSA-N
Compound name
6,9-dimethyl-3-nitropyrido[2,3-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

285.07495 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08223 162.1
[M+Na]+ 308.06417 171.0
[M-H]- 284.06767 167.9
[M+NH4]+ 303.10877 174.9
[M+K]+ 324.03811 169.2
[M+H-H2O]+ 268.07221 158.6
[M+HCOO]- 330.07315 180.7
[M+CH3COO]- 344.08880 198.8
[M+Na-2H]- 306.04962 171.2
[M]+ 285.07440 161.2
[M]- 285.07550 161.2
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