CID 13700245

Methyl 2-(heptafluoropropyl)-6-methoxybenzoate

Structural Information

Molecular Formula
C12H9F7O3
SMILES
COC1=CC=CC(=C1C(=O)OC)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H9F7O3/c1-21-7-5-3-4-6(8(7)9(20)22-2)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3
InChIKey
WFLNHNOSXCKCKN-UHFFFAOYSA-N
Compound name
methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

334.044 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.05128 164.5
[M+Na]+ 357.03322 174.1
[M-H]- 333.03672 159.8
[M+NH4]+ 352.07782 178.3
[M+K]+ 373.00716 171.5
[M+H-H2O]+ 317.04126 153.5
[M+HCOO]- 379.04220 175.6
[M+CH3COO]- 393.05785 208.4
[M+Na-2H]- 355.01867 167.2
[M]+ 334.04345 158.5
[M]- 334.04455 158.5
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.