CID 15723970

Methyl 3,4-dinitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

226.02258 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.02986 149.5
[M+Na]+ 249.01180 156.6
[M+NH4]+ 244.05640 158.8
[M+K]+ 264.98574 166.6
[M-H]- 225.01530 145.5
[M+Na-2H]- 246.99725 149.3
[M]+ 226.02203 151.7
[M]- 226.02313 151.7
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