CID 294102

2,5-pyrrolediethanol, 1-methyl-alpha,alpha,alpha',alpha'-tetrakis(trifluoromethyl)-

Structural Information

Molecular Formula
C13H11F12NO2
SMILES
CN1C(=CC=C1CC(C(F)(F)F)(C(F)(F)F)O)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C13H11F12NO2/c1-26-6(4-8(27,10(14,15)16)11(17,18)19)2-3-7(26)5-9(28,12(20,21)22)13(23,24)25/h2-3,27-28H,4-5H2,1H3
InChIKey
MJRYNABQHBHRPX-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexafluoro-2-[[1-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrrol-2-yl]methyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.0598 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.06708 187.3
[M+Na]+ 464.04902 187.0
[M+NH4]+ 459.09362 186.0
[M+K]+ 480.02296 185.9
[M-H]- 440.05252 181.7
[M+Na-2H]- 462.03447 184.8
[M]+ 441.05925 185.4
[M]- 441.06035 185.4
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.