CID 3669498

3-(3,5-difluorophenyl)propionic acid

Structural Information

Molecular Formula
C9H8F2O2
SMILES
C1=C(C=C(C=C1F)F)CCC(=O)O
InChI
InChI=1S/C9H8F2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5H,1-2H2,(H,12,13)
InChIKey
SAAKANGUQMVTHQ-UHFFFAOYSA-N
Compound name
3-(3,5-difluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

160
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

No literature data available for this compound.

Patent stripe

patents stripe