CID 69123

Ethyl 2-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

261
Patents

195.05316 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.060436 138.7
[M+Na]+ 218.042378 145.9
[M-H]- 194.045884 142.7
[M+NH4]+ 213.086983 157.3
[M+K]+ 234.016318 141.2
[M+H-H2O]+ 178.050420 137.4
[M+HCOO]- 240.051361 164.2
[M+CH3COO]- 254.067011 176.9
[M+Na-2H]- 216.027826 145.9
[M]+ 195.05261142 139.3
[M]- 195.05370858 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