CID 2345305

3,3-difluoropentanedioic acid

Structural Information

Molecular Formula
C5H6F2O4
SMILES
C(C(=O)O)C(CC(=O)O)(F)F
InChI
InChI=1S/C5H6F2O4/c6-5(7,1-3(8)9)2-4(10)11/h1-2H2,(H,8,9)(H,10,11)
InChIKey
DJEGOLDQLZCAOL-UHFFFAOYSA-N
Compound name
3,3-difluoropentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

58
Patents

168.02342 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.030696 128.5
[M+Na]+ 191.012638 135.8
[M-H]- 167.016144 123.7
[M+NH4]+ 186.057243 147.3
[M+K]+ 206.986578 135.2
[M+H-H2O]+ 151.020680 123.1
[M+HCOO]- 213.021621 145.4
[M+CH3COO]- 227.037271 172.5
[M+Na-2H]- 188.998086 132.3
[M]+ 168.02287142 125.7
[M]- 168.02396858 125.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe