CID 2776277

34451-26-8

Structural Information

Molecular Formula

C₈H₅F₁₃S

SMILES

C(CS)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C8H5F13S/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2

InChIKey

GTPHVVCYEWPQFE-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 541
Patents: 379.99045 Da
Monoisotopic Mass: 5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	380.99773	167.6
[M+Na]+	402.97967	176.0
[M-H]-	378.98317	153.1
[M+NH4]+	398.02427	178.7
[M+K]+	418.95361	172.2
[M+H-H2O]+	362.98771	153.2
[M+HCOO]-	424.98865	163.2
[M+CH3COO]-	439.00430	217.2
[M+Na-2H]-	400.96512	168.3
[M]+	379.98990	150.0
[M]-	379.99100	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe