CID 76563596

3-(3,5-difluorophenyl)butanoic acid

Structural Information

Molecular Formula
C10H10F2O2
SMILES
CC(CC(=O)O)C1=CC(=CC(=C1)F)F
InChI
InChI=1S/C10H10F2O2/c1-6(2-10(13)14)7-3-8(11)5-9(12)4-7/h3-6H,2H2,1H3,(H,13,14)
InChIKey
PXOMINFFNGZPEE-UHFFFAOYSA-N
Compound name
3-(3,5-difluorophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.06488 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07216 138.7
[M+Na]+ 223.05410 146.9
[M-H]- 199.05760 138.7
[M+NH4]+ 218.09870 157.4
[M+K]+ 239.02804 144.4
[M+H-H2O]+ 183.06214 131.6
[M+HCOO]- 245.06308 157.9
[M+CH3COO]- 259.07873 184.3
[M+Na-2H]- 221.03955 140.8
[M]+ 200.06433 136.4
[M]- 200.06543 136.4
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.