CID 42614480

Dtxsid90896358

Structural Information

Molecular Formula
C12H8F19NO
SMILES
C(C(CN)O)C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H8F19NO/c13-4(14,1-3(33)2-32)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,33H,1-2,32H2
InChIKey
HLPPIVCJSJCNKU-UHFFFAOYSA-N
Compound name
1-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

543.0303 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.03758 171.3
[M+Na]+ 566.01952 176.5
[M-H]- 542.02302 180.2
[M+NH4]+ 561.06412 178.7
[M+K]+ 581.99346 185.7
[M+H-H2O]+ 526.02756 158.3
[M+HCOO]- 588.02850 186.2
[M+CH3COO]- 602.04415 244.3
[M+Na-2H]- 564.00497 170.4
[M]+ 543.02975 166.3
[M]- 543.03085 166.3
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.