CID 53412058

957206-65-4

Structural Information

Molecular Formula
C16H13F13O2
SMILES
C1=CC(=CC=C1CO)OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H13F13O2/c17-11(18,6-1-7-31-10-4-2-9(8-30)3-5-10)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-5,30H,1,6-8H2
InChIKey
PLXJZTAXKGDVFR-UHFFFAOYSA-N
Compound name
[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

484.0708 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.07808 200.8
[M+Na]+ 507.06002 208.7
[M-H]- 483.06352 187.9
[M+NH4]+ 502.10462 207.1
[M+K]+ 523.03396 203.4
[M+H-H2O]+ 467.06806 185.4
[M+HCOO]- 529.06900 198.8
[M+CH3COO]- 543.08465 233.4
[M+Na-2H]- 505.04547 202.3
[M]+ 484.07025 183.2
[M]- 484.07135 183.2
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

patents stripe