CID 43449027

Methyl 2,5-difluoro-3-nitrobenzoate

Structural Information

Molecular Formula
C8H5F2NO4
SMILES
COC(=O)C1=C(C(=CC(=C1)F)[N+](=O)[O-])F
InChI
InChI=1S/C8H5F2NO4/c1-15-8(12)5-2-4(9)3-6(7(5)10)11(13)14/h2-3H,1H3
InChIKey
LASMPKWBIDRHAC-UHFFFAOYSA-N
Compound name
methyl 2,5-difluoro-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

217.01866 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.02594 136.9
[M+Na]+ 240.00788 146.4
[M-H]- 216.01138 139.0
[M+NH4]+ 235.05248 155.0
[M+K]+ 255.98182 141.1
[M+H-H2O]+ 200.01592 134.3
[M+HCOO]- 262.01686 160.6
[M+CH3COO]- 276.03251 181.6
[M+Na-2H]- 237.99333 142.4
[M]+ 217.01811 135.7
[M]- 217.01921 135.7
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