CID 458968

Ethyl 2-hydroxy-4-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

211.04807 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05535 140.9
[M+Na]+ 234.03729 148.3
[M-H]- 210.04079 143.8
[M+NH4]+ 229.08189 158.3
[M+K]+ 250.01123 143.3
[M+H-H2O]+ 194.04533 139.8
[M+HCOO]- 256.04627 165.0
[M+CH3COO]- 270.06192 177.4
[M+Na-2H]- 232.02274 147.2
[M]+ 211.04752 141.4
[M]- 211.04862 141.4
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