CID 49768239

3-(4-bromophenyl)-6-nitro-1,3-benzoxazine-2,4-dione

Structural Information

Molecular Formula
C14H7BrN2O5
SMILES
C1=CC(=CC=C1N2C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OC2=O)Br
InChI
InChI=1S/C14H7BrN2O5/c15-8-1-3-9(4-2-8)16-13(18)11-7-10(17(20)21)5-6-12(11)22-14(16)19/h1-7H
InChIKey
IWXRFUIPNCZSRE-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-6-nitro-1,3-benzoxazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.95383 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.96111 169.2
[M+Na]+ 384.94305 181.6
[M-H]- 360.94655 179.5
[M+NH4]+ 379.98765 183.1
[M+K]+ 400.91699 167.6
[M+H-H2O]+ 344.95109 170.6
[M+HCOO]- 406.95203 189.9
[M+CH3COO]- 420.96768 203.8
[M+Na-2H]- 382.92850 179.3
[M]+ 361.95328 190.4
[M]- 361.95438 190.4
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.