CID 49768238

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

Structural Information

Molecular Formula
C14H6Cl2N2O5
SMILES
C1=CC(=C(C=C1N2C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OC2=O)Cl)Cl
InChI
InChI=1S/C14H6Cl2N2O5/c15-10-3-1-7(6-11(10)16)17-13(19)9-5-8(18(21)22)2-4-12(9)23-14(17)20/h1-6H
InChIKey
ZZTGZQYWQXNGHT-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenyl)-6-nitro-1,3-benzoxazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.96536 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.97264 172.4
[M+Na]+ 374.95458 184.1
[M-H]- 350.95808 179.6
[M+NH4]+ 369.99918 184.4
[M+K]+ 390.92852 175.8
[M+H-H2O]+ 334.96262 169.7
[M+HCOO]- 396.96356 185.9
[M+CH3COO]- 410.97921 204.1
[M+Na-2H]- 372.94003 179.8
[M]+ 351.96481 178.7
[M]- 351.96591 178.7
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

No patent data available for this compound.