CID 222067

Methyl 3,5-dinitrobenzoate

Structural Information

Molecular Formula
C8H6N2O6
SMILES
COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3
InChIKey
POGCCFLNFPIIGW-UHFFFAOYSA-N
Compound name
methyl 3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

172
Patents

226.02258 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.02986 144.7
[M+Na]+ 249.01180 151.3
[M-H]- 225.01530 148.8
[M+NH4]+ 244.05640 160.5
[M+K]+ 264.98574 143.0
[M+H-H2O]+ 209.01984 147.5
[M+HCOO]- 271.02078 170.5
[M+CH3COO]- 285.03643 177.5
[M+Na-2H]- 246.99725 152.8
[M]+ 226.02203 143.6
[M]- 226.02313 143.6
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

No patent data available for this compound.