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

186
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

literature stripe

Patent stripe

patents stripe