CID 22475350

2,3-difluoro-6-nitrophenylacetic acid

Structural Information

Molecular Formula
C8H5F2NO4
SMILES
C1=CC(=C(C(=C1[N+](=O)[O-])CC(=O)O)F)F
InChI
InChI=1S/C8H5F2NO4/c9-5-1-2-6(11(14)15)4(8(5)10)3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKey
KZNVCGPCWKYPKD-UHFFFAOYSA-N
Compound name
2-(2,3-difluoro-6-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

217.01866 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.02594 136.8
[M+Na]+ 240.00788 145.8
[M-H]- 216.01138 137.4
[M+NH4]+ 235.05248 154.1
[M+K]+ 255.98182 139.5
[M+H-H2O]+ 200.01592 134.4
[M+HCOO]- 262.01686 158.9
[M+CH3COO]- 276.03251 179.6
[M+Na-2H]- 237.99333 141.8
[M]+ 217.01811 133.8
[M]- 217.01921 133.8
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