CID 16637487

Ethyl 4-ethoxy-3-nitrobenzoate

Structural Information

Molecular Formula
C11H13NO5
SMILES
CCOC1=C(C=C(C=C1)C(=O)OCC)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO5/c1-3-16-10-6-5-8(11(13)17-4-2)7-9(10)12(14)15/h5-7H,3-4H2,1-2H3
InChIKey
OFGXEABLPOGFPA-UHFFFAOYSA-N
Compound name
ethyl 4-ethoxy-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

239.07938 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08666 150.6
[M+Na]+ 262.06860 157.7
[M-H]- 238.07210 154.6
[M+NH4]+ 257.11320 167.6
[M+K]+ 278.04254 153.0
[M+H-H2O]+ 222.07664 148.9
[M+HCOO]- 284.07758 175.5
[M+CH3COO]- 298.09323 186.2
[M+Na-2H]- 260.05405 156.3
[M]+ 239.07883 153.7
[M]- 239.07993 153.7
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

patents stripe