CID 542784

16063-05-1

Structural Information

Molecular Formula
C14H8N2O4
SMILES
C1=CC=C2C(=C1)C(=O)OC(=N2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H8N2O4/c17-14-11-3-1-2-4-12(11)15-13(20-14)9-5-7-10(8-6-9)16(18)19/h1-8H
InChIKey
WDCDVVORESXHQH-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

375
Patents

268.0484 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05568 155.2
[M+Na]+ 291.03762 164.1
[M-H]- 267.04112 162.9
[M+NH4]+ 286.08222 168.8
[M+K]+ 307.01156 157.3
[M+H-H2O]+ 251.04566 150.8
[M+HCOO]- 313.04660 178.5
[M+CH3COO]- 327.06225 191.0
[M+Na-2H]- 289.02307 166.3
[M]+ 268.04785 156.1
[M]- 268.04895 156.1
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