CID 13524887

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

Structural Information

Molecular Formula
C23H18N2O7
SMILES
COC1=C(C=C(C=C1)C2N(C(=O)C3=CC=CC=C3O2)C(=O)C4=CC=C(C=C4)[N+](=O)[O-])OC
InChI
InChI=1S/C23H18N2O7/c1-30-19-12-9-15(13-20(19)31-2)23-24(22(27)17-5-3-4-6-18(17)32-23)21(26)14-7-10-16(11-8-14)25(28)29/h3-13,23H,1-2H3
InChIKey
WLURIVABMWMFJO-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-3-(4-nitrobenzoyl)-2H-1,3-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1114 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.11868 201.8
[M+Na]+ 457.10062 206.9
[M-H]- 433.10412 211.6
[M+NH4]+ 452.14522 207.5
[M+K]+ 473.07456 200.8
[M+H-H2O]+ 417.10866 194.3
[M+HCOO]- 479.10960 219.3
[M+CH3COO]- 493.12525 224.4
[M+Na-2H]- 455.08607 206.0
[M]+ 434.11085 203.6
[M]- 434.11195 203.6
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.