CID 12535373

1-methyl-7-nitroisatoic anhydride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

93
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

literature stripe

Patent stripe

patents stripe