CID 69837344

543683-36-9

Structural Information

Molecular Formula

C₈H₅F₂NO₄

SMILES

C1=C(C=C(C(=C1F)CC(=O)O)F)[N+](=O)[O-]

InChI

InChI=1S/C8H5F2NO4/c9-6-1-4(11(14)15)2-7(10)5(6)3-8(12)13/h1-2H,3H2,(H,12,13)

InChIKey

MDMRXAYFALTPII-UHFFFAOYSA-N

Compound name

2-(2,6-difluoro-4-nitrophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 217.01866 Da
Monoisotopic Mass: 1.4
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	137.9
[M+Na]+	240.00788	148.6
[M+NH4]+	235.05248	143.3
[M+K]+	255.98182	147.2
[M-H]-	216.01138	136.7
[M+Na-2H]-	237.99333	141.5
[M]+	217.01811	138.6
[M]-	217.01921	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe