CID 69261

Ethyl 3-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)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3
InChIKey
MKBIJCPQTPFQKQ-UHFFFAOYSA-N
Compound name
ethyl 3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

173
Patents

195.05316 Da
Monoisotopic Mass

2.4
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