CID 13524892

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

Structural Information

Molecular Formula
C22H13F3N2O5
SMILES
C1=CC=C2C(=C1)C(=O)N(C(O2)C3=CC=C(C=C3)C(F)(F)F)C(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H13F3N2O5/c23-22(24,25)15-9-5-14(6-10-15)21-26(20(29)17-3-1-2-4-18(17)32-21)19(28)13-7-11-16(12-8-13)27(30)31/h1-12,21H
InChIKey
LTAXACKOSVPRAH-UHFFFAOYSA-N
Compound name
3-(4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.07767 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.08495 200.1
[M+Na]+ 465.06689 206.3
[M-H]- 441.07039 206.0
[M+NH4]+ 460.11149 205.7
[M+K]+ 481.04083 197.9
[M+H-H2O]+ 425.07493 191.0
[M+HCOO]- 487.07587 213.2
[M+CH3COO]- 501.09152 223.3
[M+Na-2H]- 463.05234 204.7
[M]+ 442.07712 195.1
[M]- 442.07822 195.1
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.