CID 101233722

Methyl 2-methoxy-6-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]benzoate

Structural Information

Molecular Formula
C13H9F9O6S
SMILES
COC1=C(C(=CC=C1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(=O)OC
InChI
InChI=1S/C13H9F9O6S/c1-26-6-4-3-5-7(8(6)9(23)27-2)28-29(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h3-5H,1-2H3
InChIKey
SLFFYWPTBAEHFV-UHFFFAOYSA-N
Compound name
methyl 2-methoxy-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

463.99762 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.00490 186.6
[M+Na]+ 486.98684 195.1
[M-H]- 462.99034 179.3
[M+NH4]+ 482.03144 194.7
[M+K]+ 502.96078 192.7
[M+H-H2O]+ 446.99488 173.7
[M+HCOO]- 508.99582 188.3
[M+CH3COO]- 523.01147 225.7
[M+Na-2H]- 484.97229 189.5
[M]+ 463.99707 181.8
[M]- 463.99817 181.8
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.