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

45
Patents

180.0598 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.067076 133.9
[M+Na]+ 203.049018 139.1
[M-H]- 179.052524 133.5
[M+NH4]+ 198.093623 151.4
[M+K]+ 219.022958 139.4
[M+H-H2O]+ 163.057060 127.3
[M+HCOO]- 225.058001 148.5
[M+CH3COO]- 239.073651 175.6
[M+Na-2H]- 201.034466 139.1
[M]+ 180.05925142 127.6
[M]- 180.06034858 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