CID 578127

Butanoic acid, heptafluoro-, (4-methoxyphenyl)methyl ester

Structural Information

Molecular Formula
C12H9F7O3
SMILES
COC1=CC=C(C=C1)COC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H9F7O3/c1-21-8-4-2-7(3-5-8)6-22-9(20)10(13,14)11(15,16)12(17,18)19/h2-5H,6H2,1H3
InChIKey
UXRKKLGONWLJCQ-UHFFFAOYSA-N
Compound name
(4-methoxyphenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
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 165.2
[M+Na]+ 357.03322 173.9
[M-H]- 333.03672 160.1
[M+NH4]+ 352.07782 178.7
[M+K]+ 373.00716 171.2
[M+H-H2O]+ 317.04126 153.9
[M+HCOO]- 379.04220 176.3
[M+CH3COO]- 393.05785 207.2
[M+Na-2H]- 355.01867 168.4
[M]+ 334.04345 158.8
[M]- 334.04455 158.8
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.