CID 91655065

1379322-36-7

Structural Information

Molecular Formula
C8H4ClFO3
SMILES
C1=CC(=C(C=C1C(=O)C(=O)O)F)Cl
InChI
InChI=1S/C8H4ClFO3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3H,(H,12,13)
InChIKey
PJCUCLHYVJFRSY-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-fluorophenyl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

201.9833 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.990576 132.5
[M+Na]+ 224.972518 142.6
[M-H]- 200.976024 134.3
[M+NH4]+ 220.017123 152.0
[M+K]+ 240.946458 139.0
[M+H-H2O]+ 184.980560 127.8
[M+HCOO]- 246.981501 149.6
[M+CH3COO]- 260.997151 180.6
[M+Na-2H]- 222.957966 136.2
[M]+ 201.98275142 133.7
[M]- 201.98384858 133.7
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