CID 745570

2-(4-chloro-3-nitrophenyl)-4h-3,1-benzoxazin-4-one

Structural Information

Molecular Formula
C14H7ClN2O4
SMILES
C1=CC=C2C(=C1)C(=O)OC(=N2)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H7ClN2O4/c15-10-6-5-8(7-12(10)17(19)20)13-16-11-4-2-1-3-9(11)14(18)21-13/h1-7H
InChIKey
ZYMZJDWJYQZCOX-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

302.00943 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.01671 163.1
[M+Na]+ 324.99865 173.2
[M-H]- 301.00215 170.6
[M+NH4]+ 320.04325 176.3
[M+K]+ 340.97259 165.2
[M+H-H2O]+ 285.00669 159.4
[M+HCOO]- 347.00763 181.6
[M+CH3COO]- 361.02328 195.9
[M+Na-2H]- 322.98410 172.7
[M]+ 302.00888 166.6
[M]- 302.00998 166.6
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