CID 88882798

12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecanethiol

Structural Information

Molecular Formula
C19H23F17S
SMILES
C(CCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCCCS
InChI
InChI=1S/C19H23F17S/c20-12(21,10-8-6-4-2-1-3-5-7-9-11-37)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h37H,1-11H2
InChIKey
JWADKFSMKCRPQA-UHFFFAOYSA-N
Compound name
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

606.1249 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.13218 204.3
[M+Na]+ 629.11412 207.1
[M-H]- 605.11762 203.1
[M+NH4]+ 624.15872 210.9
[M+K]+ 645.08806 218.9
[M+H-H2O]+ 589.12216 192.5
[M+HCOO]- 651.12310 220.6
[M+CH3COO]- 665.13875 256.1
[M+Na-2H]- 627.09957 198.3
[M]+ 606.12435 204.0
[M]- 606.12545 204.0
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