CID 155214362

Imdatifan

Structural Information

Molecular Formula
C18H9F6NO2
SMILES
C1[C@@H](C2=C(C=CC3=C2[C@]1(C(C3(F)F)(F)F)O)OC4=CC(=CC(=C4)C#N)F)F
InChI
InChI=1S/C18H9F6NO2/c19-9-3-8(7-25)4-10(5-9)27-13-2-1-11-15-14(13)12(20)6-16(15,26)18(23,24)17(11,21)22/h1-5,12,26H,6H2/t12-,16+/m0/s1
InChIKey
ZIEZRTWLAIDXDH-BLLLJJGKSA-N
Compound name
3-fluoro-5-[[(4R,6S)-2,2,3,3,6-pentafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

51
Patents

385.05374 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.06102 174.2
[M+Na]+ 408.04296 192.1
[M-H]- 384.04646 174.7
[M+NH4]+ 403.08756 195.5
[M+K]+ 424.01690 178.9
[M+H-H2O]+ 368.05100 159.2
[M+HCOO]- 430.05194 186.0
[M+CH3COO]- 444.06759 184.3
[M+Na-2H]- 406.02841 174.8
[M]+ 385.05319 167.0
[M]- 385.05429 167.0
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

patents stripe