CID 581523

3-(2,5-difluorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H8F2O2
SMILES
C1=CC(=C(C=C1F)CCC(=O)O)F
InChI
InChI=1S/C9H8F2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,1,4H2,(H,12,13)
InChIKey
DURXQDAFKSWAES-UHFFFAOYSA-N
Compound name
3-(2,5-difluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

60
Patents

186.04924 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05652 133.9
[M+Na]+ 209.03846 142.8
[M-H]- 185.04196 134.1
[M+NH4]+ 204.08306 153.3
[M+K]+ 225.01240 140.1
[M+H-H2O]+ 169.04650 127.0
[M+HCOO]- 231.04744 154.5
[M+CH3COO]- 245.06309 180.4
[M+Na-2H]- 207.02391 137.9
[M]+ 186.04869 131.9
[M]- 186.04979 131.9
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