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

14
Patents

239.07938 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.086656 150.6
[M+Na]+ 262.068598 157.7
[M-H]- 238.072104 154.6
[M+NH4]+ 257.113203 167.6
[M+K]+ 278.042538 153.0
[M+H-H2O]+ 222.076640 148.9
[M+HCOO]- 284.077581 175.5
[M+CH3COO]- 298.093231 186.2
[M+Na-2H]- 260.054046 156.3
[M]+ 239.07883142 153.7
[M]- 239.07992858 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