CID 16212868

892155-19-0

Structural Information

Molecular Formula
C14H9F13OS
SMILES
C1=CC(=CC=C1O)SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H9F13OS/c15-9(16,5-6-29-8-3-1-7(28)2-4-8)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4,28H,5-6H2
InChIKey
CFPZGZWDWLUKFW-UHFFFAOYSA-N
Compound name
4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)phenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

19
Patents

472.01666 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.02394 191.4
[M+Na]+ 495.00588 199.2
[M-H]- 471.00938 178.1
[M+NH4]+ 490.05048 198.3
[M+K]+ 510.97982 193.0
[M+H-H2O]+ 455.01392 175.6
[M+HCOO]- 517.01486 185.4
[M+CH3COO]- 531.03051 229.3
[M+Na-2H]- 492.99133 191.5
[M]+ 472.01611 174.2
[M]- 472.01721 174.2
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