CID 7457

Ethyl 4-nitrobenzoate

Structural Information

Molecular Formula
C9H9NO4
SMILES
CCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3
InChIKey
PHWSCBWNPZDYRI-UHFFFAOYSA-N
Compound name
ethyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

586
Patents

195.05316 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.7
[M+Na]+ 218.04238 145.9
[M-H]- 194.04588 142.7
[M+NH4]+ 213.08698 157.3
[M+K]+ 234.01632 141.2
[M+H-H2O]+ 178.05042 137.4
[M+HCOO]- 240.05136 164.2
[M+CH3COO]- 254.06701 176.9
[M+Na-2H]- 216.02783 145.9
[M]+ 195.05261 139.3
[M]- 195.05371 139.3
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