CID 10420314

2,2-difluoro-4-phenylbutanoic acid

Structural Information

Molecular Formula
C10H10F2O2
SMILES
C1=CC=C(C=C1)CCC(C(=O)O)(F)F
InChI
InChI=1S/C10H10F2O2/c11-10(12,9(13)14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)
InChIKey
RNXIVWTWKFJRGM-UHFFFAOYSA-N
Compound name
2,2-difluoro-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

200.06488 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.072156 139.8
[M+Na]+ 223.054098 146.9
[M-H]- 199.057604 139.3
[M+NH4]+ 218.098703 158.0
[M+K]+ 239.028038 144.2
[M+H-H2O]+ 183.062140 132.8
[M+HCOO]- 245.063081 158.5
[M+CH3COO]- 259.078731 181.4
[M+Na-2H]- 221.039546 145.2
[M]+ 200.06433142 136.9
[M]- 200.06542858 136.9
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