CID 3053571

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

Structural Information

Molecular Formula
C12H11F8NO3
SMILES
C1=C(C=C(C=C1OC(C(F)F)(F)F)OC(C(F)F)(F)F)C(CN)O
InChI
InChI=1S/C12H11F8NO3/c13-9(14)11(17,18)23-6-1-5(8(22)4-21)2-7(3-6)24-12(19,20)10(15)16/h1-3,8-10,22H,4,21H2
InChIKey
SIKYVLKJCOHQDU-UHFFFAOYSA-N
Compound name
2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.06113 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.06841 172.3
[M+Na]+ 392.05035 179.2
[M-H]- 368.05385 163.8
[M+NH4]+ 387.09495 182.8
[M+K]+ 408.02429 176.1
[M+H-H2O]+ 352.05839 159.6
[M+HCOO]- 414.05933 180.5
[M+CH3COO]- 428.07498 216.4
[M+Na-2H]- 390.03580 169.7
[M]+ 369.06058 161.5
[M]- 369.06168 161.5
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.