CID 739624

2-(4-methyl-3-nitrophenyl)-4h-3,1-benzoxazin-4-one

Structural Information

Molecular Formula
C15H10N2O4
SMILES
CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2)[N+](=O)[O-]
InChI
InChI=1S/C15H10N2O4/c1-9-6-7-10(8-13(9)17(19)20)14-16-12-5-3-2-4-11(12)15(18)21-14/h2-8H,1H3
InChIKey
HPHFPUNOXDNDBD-UHFFFAOYSA-N
Compound name
2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

282.06406 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07134 160.4
[M+Na]+ 305.05328 169.7
[M-H]- 281.05678 168.3
[M+NH4]+ 300.09788 173.7
[M+K]+ 321.02722 162.8
[M+H-H2O]+ 265.06132 155.9
[M+HCOO]- 327.06226 183.3
[M+CH3COO]- 341.07791 195.2
[M+Na-2H]- 303.03873 170.2
[M]+ 282.06351 162.0
[M]- 282.06461 162.0
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