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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	218.02594	138.1
[M+Na]+	240.00788	149.4
[M+NH4]+	235.05248	143.9
[M+K]+	255.98182	147.7
[M-H]-	216.01138	137.4
[M+Na-2H]-	237.99333	142.3
[M]+	217.01811	139.1
[M]-	217.01921	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe