CID 54593849

Ethyl 2,3-difluoro-5-nitrobenzoate

Structural Information

Molecular Formula
C9H7F2NO4
SMILES
CCOC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])F)F
InChI
InChI=1S/C9H7F2NO4/c1-2-16-9(13)6-3-5(12(14)15)4-7(10)8(6)11/h3-4H,2H2,1H3
InChIKey
NHEKHQXERSEBAK-UHFFFAOYSA-N
Compound name
ethyl 2,3-difluoro-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

231.03432 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.04160 141.9
[M+Na]+ 254.02354 151.0
[M-H]- 230.02704 143.8
[M+NH4]+ 249.06814 159.5
[M+K]+ 269.99748 145.4
[M+H-H2O]+ 214.03158 139.1
[M+HCOO]- 276.03252 165.2
[M+CH3COO]- 290.04817 184.7
[M+Na-2H]- 252.00899 146.8
[M]+ 231.03377 141.0
[M]- 231.03487 141.0
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