CID 86767882

2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid

Structural Information

Molecular Formula
C8H5ClFNO4
SMILES
C1=C(C(=CC(=C1F)Cl)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C8H5ClFNO4/c9-5-3-7(11(14)15)4(1-6(5)10)2-8(12)13/h1,3H,2H2,(H,12,13)
InChIKey
QSYPRQBMNKAZSN-UHFFFAOYSA-N
Compound name
2-(4-chloro-5-fluoro-2-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.98912 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.996396 140.5
[M+Na]+ 255.978338 149.9
[M-H]- 231.981844 142.2
[M+NH4]+ 251.022943 158.1
[M+K]+ 271.952278 142.3
[M+H-H2O]+ 215.986380 140.2
[M+HCOO]- 277.987321 159.2
[M+CH3COO]- 292.002971 180.6
[M+Na-2H]- 253.963786 145.5
[M]+ 232.98857142 140.8
[M]- 232.98966858 140.8
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

No patent data available for this compound.