CID 3087410

2,3-dihydro-2-(4-methylphenyl)-3-(4-nitrobenzoyl)-4h-1,3-benzoxazin-4-one

Structural Information

Molecular Formula
C22H16N2O5
SMILES
CC1=CC=C(C=C1)C2N(C(=O)C3=CC=CC=C3O2)C(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H16N2O5/c1-14-6-8-16(9-7-14)22-23(21(26)18-4-2-3-5-19(18)29-22)20(25)15-10-12-17(13-11-15)24(27)28/h2-13,22H,1H3
InChIKey
RUFGRTICHGABTF-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-3-(4-nitrobenzoyl)-2H-1,3-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.10593 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11321 191.3
[M+Na]+ 411.09515 196.8
[M-H]- 387.09865 201.0
[M+NH4]+ 406.13975 199.1
[M+K]+ 427.06909 189.2
[M+H-H2O]+ 371.10319 184.4
[M+HCOO]- 433.10413 209.1
[M+CH3COO]- 447.11978 215.8
[M+Na-2H]- 409.08060 196.1
[M]+ 388.10538 189.8
[M]- 388.10648 189.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.