CID 299393

Nsc172272

Structural Information

Molecular Formula
C16H11F12NO2
SMILES
CN1C2=CC=CC=C2C(=C1CC(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C16H11F12NO2/c1-29-8-5-3-2-4-7(8)10(12(31,15(23,24)25)16(26,27)28)9(29)6-11(30,13(17,18)19)14(20,21)22/h2-5,30-31H,6H2,1H3
InChIKey
LMPKBRDEGPQENL-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylindol-2-yl]methyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.0598 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.06708 199.7
[M+Na]+ 500.04902 210.6
[M-H]- 476.05252 187.9
[M+NH4]+ 495.09362 207.9
[M+K]+ 516.02296 204.6
[M+H-H2O]+ 460.05706 186.4
[M+HCOO]- 522.05800 197.8
[M+CH3COO]- 536.07365 228.6
[M+Na-2H]- 498.03447 202.7
[M]+ 477.05925 184.2
[M]- 477.06035 184.2
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.