CID 64445

2-(1-adamantylamino)-1,1,1,3,3,3-hexafluoro-2-propanol sesquihydrate

Structural Information

Molecular Formula
C13H17F6NO
SMILES
C1C2CC3CC1CC(C2)(C3)NC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C13H17F6NO/c14-12(15,16)11(21,13(17,18)19)20-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,20-21H,1-6H2
InChIKey
KIWOSWPGNPXMJS-UHFFFAOYSA-N
Compound name
2-(1-adamantylamino)-1,1,1,3,3,3-hexafluoropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.12143 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.12871 180.0
[M+Na]+ 340.11065 182.9
[M-H]- 316.11415 166.6
[M+NH4]+ 335.15525 200.3
[M+K]+ 356.08459 178.4
[M+H-H2O]+ 300.11869 171.2
[M+HCOO]- 362.11963 175.9
[M+CH3COO]- 376.13528 211.3
[M+Na-2H]- 338.09610 189.8
[M]+ 317.12088 170.6
[M]- 317.12198 170.6
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.