CID 11398975

142623-70-9

Structural Information

Molecular Formula
C16H9F17OS
SMILES
C1=CC(=CC=C1O)SCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H9F17OS/c17-9(18,5-6-35-8-3-1-7(34)2-4-8)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4,34H,5-6H2
InChIKey
HNEIKMUHLLYTLP-UHFFFAOYSA-N
Compound name
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

34
Patents

572.01025 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.01753 212.5
[M+Na]+ 594.99947 220.1
[M-H]- 571.00297 196.4
[M+NH4]+ 590.04407 184.1
[M+K]+ 610.97341 213.8
[M+H-H2O]+ 555.00751 194.5
[M+HCOO]- 617.00845 199.1
[M+CH3COO]- 631.02410 245.4
[M+Na-2H]- 592.98492 212.3
[M]+ 572.00970 189.1
[M]- 572.01080 189.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe