CID 1268247

Ethyl 4-chloro-3-nitrobenzoate

Structural Information

Molecular Formula
C9H8ClNO4
SMILES
CCOC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H8ClNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChIKey
BLNLZRQIUGDTAO-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

275
Patents

229.01419 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.02147 144.6
[M+Na]+ 252.00341 153.1
[M-H]- 228.00691 148.6
[M+NH4]+ 247.04801 162.9
[M+K]+ 267.97735 146.7
[M+H-H2O]+ 212.01145 144.6
[M+HCOO]- 274.01239 165.5
[M+CH3COO]- 288.02804 181.9
[M+Na-2H]- 249.98886 150.6
[M]+ 229.01364 147.7
[M]- 229.01474 147.7
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