CID 2776017

565-42-4

Structural Information

Molecular Formula

C₁₀H₉F₅O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C(F)(F)F)(F)F

InChI

InChI=1S/C10H9F5O3S/c1-7-2-4-8(5-3-7)19(16,17)18-6-9(11,12)10(13,14)15/h2-5H,6H2,1H3

InChIKey

JBHQQXONFHOEQU-UHFFFAOYSA-N

Compound name

2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 304.01926 Da
Monoisotopic Mass: 3.2
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]+	305.02654	175.1
[M+Na]+	327.00848	179.9
[M+NH4]+	322.05308	177.2
[M+K]+	342.98242	175.1
[M-H]-	303.01198	167.9
[M+Na-2H]-	324.99393	175.3
[M]+	304.01871	173.7
[M]-	304.01981	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe