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]+ 329.07683 170.8
[M+Na]+ 351.05877 180.2
[M-H]- 327.06227 178.9
[M+NH4]+ 346.10337 182.1
[M+K]+ 367.03271 173.8
[M+H-H2O]+ 311.06681 165.7
[M+HCOO]- 373.06775 193.6
[M+CH3COO]- 387.08340 203.0
[M+Na-2H]- 349.04422 179.7
[M]+ 328.06900 175.0
[M]- 328.07010 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.