CID 22457007

3-(3,4-difluorophenyl)butanoic acid

Structural Information

Molecular Formula
C10H10F2O2
SMILES
CC(CC(=O)O)C1=CC(=C(C=C1)F)F
InChI
InChI=1S/C10H10F2O2/c1-6(4-10(13)14)7-2-3-8(11)9(12)5-7/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKey
XEGNLSSZSLFSBH-UHFFFAOYSA-N
Compound name
3-(3,4-difluorophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

200.06488 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.072156 138.7
[M+Na]+ 223.054098 146.9
[M-H]- 199.057604 138.7
[M+NH4]+ 218.098703 157.4
[M+K]+ 239.028038 144.4
[M+H-H2O]+ 183.062140 131.6
[M+HCOO]- 245.063081 157.9
[M+CH3COO]- 259.078731 184.3
[M+Na-2H]- 221.039546 140.8
[M]+ 200.06433142 136.4
[M]- 200.06542858 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

patents stripe