CID 167729321

4-(3,3-difluorooxetan-2-yl)benzoic acid

Structural Information

Molecular Formula
C10H8F2O3
SMILES
C1C(C(O1)C2=CC=C(C=C2)C(=O)O)(F)F
InChI
InChI=1S/C10H8F2O3/c11-10(12)5-15-8(10)6-1-3-7(4-2-6)9(13)14/h1-4,8H,5H2,(H,13,14)
InChIKey
BRPYGXYZICZBIT-UHFFFAOYSA-N
Compound name
4-(3,3-difluorooxetan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.04414 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.05142 139.4
[M+Na]+ 237.03336 147.0
[M-H]- 213.03686 143.4
[M+NH4]+ 232.07796 151.6
[M+K]+ 253.00730 148.8
[M+H-H2O]+ 197.04140 127.8
[M+HCOO]- 259.04234 157.2
[M+CH3COO]- 273.05799 186.6
[M+Na-2H]- 235.01881 144.5
[M]+ 214.04359 146.0
[M]- 214.04469 146.0
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.