CID 80274229

Ethyl 2-fluoro-4-methyl-5-nitrobenzoate

Structural Information

Molecular Formula
C10H10FNO4
SMILES
CCOC(=O)C1=C(C=C(C(=C1)[N+](=O)[O-])C)F
InChI
InChI=1S/C10H10FNO4/c1-3-16-10(13)7-5-9(12(14)15)6(2)4-8(7)11/h4-5H,3H2,1-2H3
InChIKey
DAJPTKBHEPWQTP-UHFFFAOYSA-N
Compound name
ethyl 2-fluoro-4-methyl-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

227.05939 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.06667 144.3
[M+Na]+ 250.04861 152.9
[M-H]- 226.05211 147.4
[M+NH4]+ 245.09321 162.1
[M+K]+ 266.02255 147.6
[M+H-H2O]+ 210.05665 142.3
[M+HCOO]- 272.05759 168.3
[M+CH3COO]- 286.07324 184.9
[M+Na-2H]- 248.03406 149.2
[M]+ 227.05884 144.9
[M]- 227.05994 144.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe