CID 97889426

3,5-dichloro-4-fluorophenylacetic acid

Structural Information

Molecular Formula
C8H5Cl2FO2
SMILES
C1=C(C=C(C(=C1Cl)F)Cl)CC(=O)O
InChI
InChI=1S/C8H5Cl2FO2/c9-5-1-4(3-7(12)13)2-6(10)8(5)11/h1-2H,3H2,(H,12,13)
InChIKey
BAMDDVIXUNBUPH-UHFFFAOYSA-N
Compound name
2-(3,5-dichloro-4-fluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.96506 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.97234 135.6
[M+Na]+ 244.95428 147.0
[M-H]- 220.95778 136.9
[M+NH4]+ 239.99888 155.2
[M+K]+ 260.92822 141.5
[M+H-H2O]+ 204.96232 132.0
[M+HCOO]- 266.96326 148.2
[M+CH3COO]- 280.97891 184.4
[M+Na-2H]- 242.93973 139.2
[M]+ 221.96451 138.1
[M]- 221.96561 138.1
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.