CID 171370316

Lithium(1+)5-(tert-butoxy)-2,2-difluoro-5-oxopentanoate

Structural Information

Molecular Formula
C9H14F2O4
SMILES
CC(C)(C)OC(=O)CCC(C(=O)O)(F)F
InChI
InChI=1S/C9H14F2O4/c1-8(2,3)15-6(12)4-5-9(10,11)7(13)14/h4-5H2,1-3H3,(H,13,14)
InChIKey
QNROFOXBYLQTIK-UHFFFAOYSA-N
Compound name
2,2-difluoro-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.08601 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09329 145.5
[M+Na]+ 247.07523 152.2
[M-H]- 223.07873 141.9
[M+NH4]+ 242.11983 163.1
[M+K]+ 263.04917 152.0
[M+H-H2O]+ 207.08327 140.0
[M+HCOO]- 269.08421 161.1
[M+CH3COO]- 283.09986 186.2
[M+Na-2H]- 245.06068 148.9
[M]+ 224.08546 145.5
[M]- 224.08656 145.5
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

No patent data available for this compound.