CID 679478

4-ethoxy-3-nitrobenzoic acid

Structural Information

Molecular Formula
C9H9NO5
SMILES
CCOC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3,(H,11,12)
InChIKey
GZHXYRWGRKIXEJ-UHFFFAOYSA-N
Compound name
4-ethoxy-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

139
Patents

211.04807 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.055346 140.7
[M+Na]+ 234.037288 148.0
[M-H]- 210.040794 143.5
[M+NH4]+ 229.081893 158.0
[M+K]+ 250.011228 143.0
[M+H-H2O]+ 194.045330 139.5
[M+HCOO]- 256.046271 164.8
[M+CH3COO]- 270.061921 178.0
[M+Na-2H]- 232.022736 147.0
[M]+ 211.04752142 141.3
[M]- 211.04861858 141.3
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