CID 84717976

Sodium 2,2-difluoro-2-(3-oxocyclopentyl)acetate

Structural Information

Molecular Formula
C7H8F2O3
SMILES
C1CC(=O)CC1C(C(=O)O)(F)F
InChI
InChI=1S/C7H8F2O3/c8-7(9,6(11)12)4-1-2-5(10)3-4/h4H,1-3H2,(H,11,12)
InChIKey
MMBDPIPNHYQSAE-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-(3-oxocyclopentyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

178.04414 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.051416 132.6
[M+Na]+ 201.033358 139.9
[M-H]- 177.036864 132.2
[M+NH4]+ 196.077963 153.5
[M+K]+ 217.007298 138.5
[M+H-H2O]+ 161.041400 126.8
[M+HCOO]- 223.042341 150.4
[M+CH3COO]- 237.057991 175.5
[M+Na-2H]- 199.018806 135.1
[M]+ 178.04359142 127.5
[M]- 178.04468858 127.5
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