CID 12850912

Bifluranol

Structural Information

Molecular Formula
C17H18F2O2
SMILES
CC[C@@H](C1=CC(=C(C=C1)O)F)[C@H](C)C2=CC(=C(C=C2)O)F
InChI
InChI=1S/C17H18F2O2/c1-3-13(12-5-7-17(21)15(19)9-12)10(2)11-4-6-16(20)14(18)8-11/h4-10,13,20-21H,3H2,1-2H3/t10-,13-/m1/s1
InChIKey
RDVXUHOSYIBGBT-ZWNOBZJWSA-N
Compound name
2-fluoro-4-[(2S,3R)-3-(3-fluoro-4-hydroxyphenyl)pentan-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

538
Patents

292.12747 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.134746 165.9
[M+Na]+ 315.116688 173.5
[M-H]- 291.120194 167.8
[M+NH4]+ 310.161293 180.4
[M+K]+ 331.090628 168.6
[M+H-H2O]+ 275.124730 157.4
[M+HCOO]- 337.125671 182.5
[M+CH3COO]- 351.141321 201.9
[M+Na-2H]- 313.102136 164.9
[M]+ 292.12692142 163.4
[M]- 292.12801858 163.4
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

patents stripe