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]+ 215.051416 139.4
[M+Na]+ 237.033358 147.0
[M-H]- 213.036864 143.4
[M+NH4]+ 232.077963 151.6
[M+K]+ 253.007298 148.8
[M+H-H2O]+ 197.041400 127.8
[M+HCOO]- 259.042341 157.2
[M+CH3COO]- 273.057991 186.6
[M+Na-2H]- 235.018806 144.5
[M]+ 214.04359142 146.0
[M]- 214.04468858 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.