CID 146089

89820-00-8

Structural Information

Molecular Formula

C₁₁H₁₉F₃OS

SMILES

CCCCCCCCSCC(=O)C(F)(F)F

InChI

InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3

InChIKey

WMQHRXUKAYSPPK-UHFFFAOYSA-N

Compound name

1,1,1-trifluoro-3-octylsulfanylpropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 33
References: 71
Patents: 256.11087 Da
Monoisotopic Mass: 5.2
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]+	257.11815	156.4
[M+Na]+	279.10009	161.9
[M-H]-	255.10359	151.9
[M+NH4]+	274.14469	173.8
[M+K]+	295.07403	158.8
[M+H-H2O]+	239.10813	148.2
[M+HCOO]-	301.10907	167.8
[M+CH3COO]-	315.12472	195.9
[M+Na-2H]-	277.08554	155.2
[M]+	256.11032	157.5
[M]-	256.11142	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe