CID 2774665

2-(3-fluoro-4-nitrophenyl)acetic acid

Structural Information

Molecular Formula
C8H6FNO4
SMILES
C1=CC(=C(C=C1CC(=O)O)F)[N+](=O)[O-]
InChI
InChI=1S/C8H6FNO4/c9-6-3-5(4-8(11)12)1-2-7(6)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey
BRWLAOKLDCMHIC-UHFFFAOYSA-N
Compound name
2-(3-fluoro-4-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

199.02809 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.035366 135.2
[M+Na]+ 222.017308 143.2
[M-H]- 198.020814 136.8
[M+NH4]+ 217.061913 153.0
[M+K]+ 237.991248 137.4
[M+H-H2O]+ 182.025350 133.5
[M+HCOO]- 244.026291 158.4
[M+CH3COO]- 258.041941 175.6
[M+Na-2H]- 220.002756 141.3
[M]+ 199.02754142 132.9
[M]- 199.02863858 132.9
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