CID 447911

1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol

Structural Information

Molecular Formula
C11H8F9NO
SMILES
C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)NCC(F)(F)F
InChI
InChI=1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2
InChIKey
VHDRSZOHKKZOQF-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexafluoro-2-[4-(2,2,2-trifluoroethylamino)phenyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

341.0462 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05348 166.0
[M+Na]+ 364.03542 174.5
[M-H]- 340.03892 157.4
[M+NH4]+ 359.08002 178.2
[M+K]+ 380.00936 169.8
[M+H-H2O]+ 324.04346 153.6
[M+HCOO]- 386.04440 173.5
[M+CH3COO]- 400.06005 208.5
[M+Na-2H]- 362.02087 170.1
[M]+ 341.04565 151.5
[M]- 341.04675 151.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe