CID 102525563

2-(heptafluoropropyl)-1,3,5-trimethoxybenzene

Structural Information

Molecular Formula
C12H11F7O3
SMILES
COC1=CC(=C(C(=C1)OC)C(C(C(F)(F)F)(F)F)(F)F)OC
InChI
InChI=1S/C12H11F7O3/c1-20-6-4-7(21-2)9(8(5-6)22-3)10(13,14)11(15,16)12(17,18)19/h4-5H,1-3H3
InChIKey
BNKPDMYYQVYLGE-UHFFFAOYSA-N
Compound name
2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,5-trimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

336.05963 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.06691 166.6
[M+Na]+ 359.04885 176.9
[M-H]- 335.05235 162.1
[M+NH4]+ 354.09345 180.7
[M+K]+ 375.02279 174.4
[M+H-H2O]+ 319.05689 155.5
[M+HCOO]- 381.05783 178.4
[M+CH3COO]- 395.07348 210.4
[M+Na-2H]- 357.03430 169.6
[M]+ 336.05908 162.3
[M]- 336.06018 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.