CID 478817

3-(4-nitrophenyl)-1,3-benzoxazine-2,4-dione

Structural Information

Molecular Formula
C14H8N2O5
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=O)O2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H8N2O5/c17-13-11-3-1-2-4-12(11)21-14(18)15(13)9-5-7-10(8-6-9)16(19)20/h1-8H
InChIKey
NAHKMXYGSHJOCI-UHFFFAOYSA-N
Compound name
3-(4-nitrophenyl)-1,3-benzoxazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

284.04333 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05061 157.9
[M+Na]+ 307.03255 167.7
[M-H]- 283.03605 166.0
[M+NH4]+ 302.07715 170.9
[M+K]+ 323.00649 161.0
[M+H-H2O]+ 267.04059 153.4
[M+HCOO]- 329.04153 181.4
[M+CH3COO]- 343.05718 193.6
[M+Na-2H]- 305.01800 168.4
[M]+ 284.04278 159.8
[M]- 284.04388 159.8
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.