CID 90471046

213681-67-5

Structural Information

Molecular Formula

C₁₀H₇F₁₃OS

SMILES

CC(=O)SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C10H7F13OS/c1-4(24)25-3-2-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H2,1H3

InChIKey

SVEVXDYTPMSOIT-UHFFFAOYSA-N

Compound name

S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 422.001 Da
Monoisotopic Mass: 5.5
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]+	423.008276	176.7
[M+Na]+	444.990218	184.4
[M-H]-	420.993724	162.0
[M+NH4]+	440.034823	173.3
[M+K]+	460.964158	180.5
[M+H-H2O]+	404.998260	162.2
[M+HCOO]-	466.999201	184.5
[M+CH3COO]-	481.014851	223.3
[M+Na-2H]-	442.975666	176.3
[M]+	422.00045142	159.9
[M]-	422.00154858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe