CID 13179265

Methyl 4,4,5,5,6,6,6-heptafluoro-3,3-dihydroxyhexanoate

Structural Information

Molecular Formula
C7H7F7O4
SMILES
COC(=O)CC(C(C(C(F)(F)F)(F)F)(F)F)(O)O
InChI
InChI=1S/C7H7F7O4/c1-18-3(15)2-4(16,17)5(8,9)6(10,11)7(12,13)14/h16-17H,2H2,1H3
InChIKey
IFAMVJAXTIDDSN-UHFFFAOYSA-N
Compound name
methyl 4,4,5,5,6,6,6-heptafluoro-3,3-dihydroxyhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

288.02325 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03053 150.1
[M+Na]+ 311.01247 157.9
[M-H]- 287.01597 139.4
[M+NH4]+ 306.05707 163.9
[M+K]+ 326.98641 156.6
[M+H-H2O]+ 271.02051 141.4
[M+HCOO]- 333.02145 157.1
[M+CH3COO]- 347.03710 193.5
[M+Na-2H]- 308.99792 154.6
[M]+ 288.02270 140.5
[M]- 288.02380 140.5
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.