CID 3053573

Alpha-(aminomethyl)-3,4,5-tris(1,1,2,2-tetrafluoroethoxy)benzenemethanol hydrochloride

Structural Information

Molecular Formula
C14H11F12NO4
SMILES
C1=C(C=C(C(=C1OC(C(F)F)(F)F)OC(C(F)F)(F)F)OC(C(F)F)(F)F)C(CN)O
InChI
InChI=1S/C14H11F12NO4/c15-9(16)12(21,22)29-6-1-4(5(28)3-27)2-7(30-13(23,24)10(17)18)8(6)31-14(25,26)11(19)20/h1-2,5,9-11,28H,3,27H2
InChIKey
AGYMDFCEWMEQLN-UHFFFAOYSA-N
Compound name
2-amino-1-[3,4,5-tris(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.04965 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.05693 193.9
[M+Na]+ 508.03887 201.1
[M-H]- 484.04237 181.1
[M+NH4]+ 503.08347 199.5
[M+K]+ 524.01281 197.9
[M+H-H2O]+ 468.04691 178.4
[M+HCOO]- 530.04785 195.1
[M+CH3COO]- 544.06350 237.5
[M+Na-2H]- 506.02432 188.0
[M]+ 485.04910 178.8
[M]- 485.05020 178.8
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.