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

47
Patents

217.01866 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.025936 136.8
[M+Na]+ 240.007878 145.8
[M-H]- 216.011384 137.4
[M+NH4]+ 235.052483 154.1
[M+K]+ 255.981818 139.5
[M+H-H2O]+ 200.015920 134.4
[M+HCOO]- 262.016861 158.9
[M+CH3COO]- 276.032511 179.6
[M+Na-2H]- 237.993326 141.8
[M]+ 217.01811142 133.8
[M]- 217.01920858 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