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
1
Annotation Hits

0
References

47
Patents

385.05374 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.061016 174.2
[M+Na]+ 408.042958 192.1
[M-H]- 384.046464 174.7
[M+NH4]+ 403.087563 195.5
[M+K]+ 424.016898 178.9
[M+H-H2O]+ 368.051000 159.2
[M+HCOO]- 430.051941 186.0
[M+CH3COO]- 444.067591 184.3
[M+Na-2H]- 406.028406 174.8
[M]+ 385.05319142 167.0
[M]- 385.05428858 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