CID 57429867

2,2-difluoro-2-(oxan-4-yl)acetic acid

Structural Information

Molecular Formula
C7H10F2O3
SMILES
C1COCCC1C(C(=O)O)(F)F
InChI
InChI=1S/C7H10F2O3/c8-7(9,6(10)11)5-1-3-12-4-2-5/h5H,1-4H2,(H,10,11)
InChIKey
KSQYYBYUWBXIBC-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-(oxan-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

180.0598 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06708 133.9
[M+Na]+ 203.04902 139.1
[M-H]- 179.05252 133.5
[M+NH4]+ 198.09362 151.4
[M+K]+ 219.02296 139.4
[M+H-H2O]+ 163.05706 127.3
[M+HCOO]- 225.05800 148.5
[M+CH3COO]- 239.07365 175.6
[M+Na-2H]- 201.03447 139.1
[M]+ 180.05925 127.6
[M]- 180.06035 127.6
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