CID 69255

Ethyl 3,5-dinitrobenzoate

Structural Information

Molecular Formula
C9H8N2O6
SMILES
CCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3
InChIKey
IBQREHJPMPCXQA-UHFFFAOYSA-N
Compound name
ethyl 3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

60
Patents

240.03824 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.045516 149.7
[M+Na]+ 263.027458 155.9
[M-H]- 239.030964 153.6
[M+NH4]+ 258.072063 164.9
[M+K]+ 279.001398 147.3
[M+H-H2O]+ 223.035500 152.3
[M+HCOO]- 285.036441 175.1
[M+CH3COO]- 299.052091 180.5
[M+Na-2H]- 261.012906 157.3
[M]+ 240.03769142 148.9
[M]- 240.03878858 148.9
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