CID 124203079

1632145-20-0

Structural Information

Molecular Formula
C17H14F4O6
SMILES
COC(=O)C1=C(C(=C(C(=C1F)F)C2=C(OC3(CCCCC3)OC2=O)O)F)F
InChI
InChI=1S/C17H14F4O6/c1-25-14(22)9-12(20)10(18)7(11(19)13(9)21)8-15(23)26-17(27-16(8)24)5-3-2-4-6-17/h23H,2-6H2,1H3
InChIKey
WNRATOPYKOZHAM-UHFFFAOYSA-N
Compound name
methyl 2,3,5,6-tetrafluoro-4-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.07266 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07994 184.9
[M+Na]+ 413.06188 194.4
[M-H]- 389.06538 189.1
[M+NH4]+ 408.10648 195.6
[M+K]+ 429.03582 193.0
[M+H-H2O]+ 373.06992 174.0
[M+HCOO]- 435.07086 195.0
[M+CH3COO]- 449.08651 218.0
[M+Na-2H]- 411.04733 183.7
[M]+ 390.07211 181.0
[M]- 390.07321 181.0
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.