CID 5273711

3-[(4-methoxyphenyl)methyl]-6-nitro-1,3-benzoxazine-2,4-dione

Structural Information

Molecular Formula
C16H12N2O6
SMILES
COC1=CC=C(C=C1)CN2C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OC2=O
InChI
InChI=1S/C16H12N2O6/c1-23-12-5-2-10(3-6-12)9-17-15(19)13-8-11(18(21)22)4-7-14(13)24-16(17)20/h2-8H,9H2,1H3
InChIKey
IHIRCYWCSJOECW-UHFFFAOYSA-N
Compound name
3-[(4-methoxyphenyl)methyl]-6-nitro-1,3-benzoxazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.06955 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.076826 170.8
[M+Na]+ 351.058768 180.2
[M-H]- 327.062274 178.9
[M+NH4]+ 346.103373 182.1
[M+K]+ 367.032708 173.8
[M+H-H2O]+ 311.066810 165.7
[M+HCOO]- 373.067751 193.6
[M+CH3COO]- 387.083401 203.0
[M+Na-2H]- 349.044216 179.7
[M]+ 328.06900142 175.0
[M]- 328.07009858 175.0
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.