CID 78414

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

Structural Information

Molecular Formula
C9H6N2O5
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OC1=O
InChI
InChI=1S/C9H6N2O5/c1-10-7-3-2-5(11(14)15)4-6(7)8(12)16-9(10)13/h2-4H,1H3
InChIKey
CUIMZCXFMNKTEE-UHFFFAOYSA-N
Compound name
1-methyl-6-nitro-3,1-benzoxazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

35
Patents

222.02766 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.034936 138.9
[M+Na]+ 245.016878 150.1
[M-H]- 221.020384 144.3
[M+NH4]+ 240.061483 155.3
[M+K]+ 260.990818 144.9
[M+H-H2O]+ 205.024920 136.6
[M+HCOO]- 267.025861 163.1
[M+CH3COO]- 281.041511 182.2
[M+Na-2H]- 243.002326 149.9
[M]+ 222.02711142 141.9
[M]- 222.02820858 141.9
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

patents stripe