CID 71412799

2-(heptafluoropropyl)-1-methoxy-4-methylbenzene

Structural Information

Molecular Formula
C11H9F7O
SMILES
CC1=CC(=C(C=C1)OC)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H9F7O/c1-6-3-4-8(19-2)7(5-6)9(12,13)10(14,15)11(16,17)18/h3-5H,1-2H3
InChIKey
KFGDTOWBJNZWTA-UHFFFAOYSA-N
Compound name
2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxy-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

290.05417 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06145 155.8
[M+Na]+ 313.04339 165.9
[M-H]- 289.04689 151.2
[M+NH4]+ 308.08799 171.5
[M+K]+ 329.01733 162.4
[M+H-H2O]+ 273.05143 145.1
[M+HCOO]- 335.05237 167.5
[M+CH3COO]- 349.06802 202.3
[M+Na-2H]- 311.02884 159.6
[M]+ 290.05362 147.9
[M]- 290.05472 147.9
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.