CID 46739201

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

Structural Information

Molecular Formula
C8H5F2NO4
SMILES
C1=CC(=CC=C1C(C(=O)O)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H5F2NO4/c9-8(10,7(12)13)5-1-3-6(4-2-5)11(14)15/h1-4H,(H,12,13)
InChIKey
RZESONLWCQFNHX-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-(4-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

217.01866 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.025936 136.8
[M+Na]+ 240.007878 144.4
[M-H]- 216.011384 137.1
[M+NH4]+ 235.052483 153.7
[M+K]+ 255.981818 138.6
[M+H-H2O]+ 200.015920 134.7
[M+HCOO]- 262.016861 157.5
[M+CH3COO]- 276.032511 177.4
[M+Na-2H]- 237.993326 144.4
[M]+ 217.01811142 132.5
[M]- 217.01920858 132.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe