CID 59063

101858-32-6

Structural Information

Molecular Formula
C11H15F6NO2
SMILES
CC(C(CCCCC#N)C(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C11H15F6NO2/c1-7(19)8(5-3-2-4-6-18)9(20,10(12,13)14)11(15,16)17/h7-8,19-20H,2-5H2,1H3
InChIKey
FNRJWAUAFAMIGN-UHFFFAOYSA-N
Compound name
8,8,8-trifluoro-7-hydroxy-6-(1-hydroxyethyl)-7-(trifluoromethyl)octanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.1007 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10798 158.8
[M+Na]+ 330.08992 165.1
[M-H]- 306.09342 149.7
[M+NH4]+ 325.13452 170.6
[M+K]+ 346.06386 163.9
[M+H-H2O]+ 290.09796 144.0
[M+HCOO]- 352.09890 164.0
[M+CH3COO]- 366.11455 210.8
[M+Na-2H]- 328.07537 159.3
[M]+ 307.10015 145.7
[M]- 307.10125 145.7
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.