CID 5273701

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

Structural Information

Molecular Formula
C16H12N2O5
SMILES
CC1=CC=C(C=C1)CN2C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OC2=O
InChI
InChI=1S/C16H12N2O5/c1-10-2-4-11(5-3-10)9-17-15(19)13-8-12(18(21)22)6-7-14(13)23-16(17)20/h2-8H,9H2,1H3
InChIKey
IHMRMSSIFJQDOV-UHFFFAOYSA-N
Compound name
3-[(4-methylphenyl)methyl]-6-nitro-1,3-benzoxazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.07462 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08190 167.9
[M+Na]+ 335.06384 177.7
[M-H]- 311.06734 176.0
[M+NH4]+ 330.10844 180.0
[M+K]+ 351.03778 170.6
[M+H-H2O]+ 295.07188 163.1
[M+HCOO]- 357.07282 190.7
[M+CH3COO]- 371.08847 200.8
[M+Na-2H]- 333.04929 176.6
[M]+ 312.07407 170.8
[M]- 312.07517 170.8
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.