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]+ 179.05142 132.6
[M+Na]+ 201.03336 139.9
[M-H]- 177.03686 132.2
[M+NH4]+ 196.07796 153.5
[M+K]+ 217.00730 138.5
[M+H-H2O]+ 161.04140 126.8
[M+HCOO]- 223.04234 150.4
[M+CH3COO]- 237.05799 175.5
[M+Na-2H]- 199.01881 135.1
[M]+ 178.04359 127.5
[M]- 178.04469 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