CID 2775939

32974-36-0

Structural Information

Molecular Formula

C₁₄H₉F₅O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F

InChI

InChI=1S/C14H9F5O3S/c1-7-2-4-8(5-3-7)23(20,21)22-6-9-10(15)12(17)14(19)13(18)11(9)16/h2-5H,6H2,1H3

InChIKey

BKNSDBYJUGNUDL-UHFFFAOYSA-N

Compound name

(2,3,4,5,6-pentafluorophenyl)methyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 352.01926 Da
Monoisotopic Mass: 3.6
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]+	353.02654	184.1
[M+Na]+	375.00848	192.1
[M+NH4]+	370.05308	186.9
[M+K]+	390.98242	185.2
[M-H]-	351.01198	180.0
[M+Na-2H]-	372.99393	185.8
[M]+	352.01871	184.1
[M]-	352.01981	184.1

Literature stripe

literature stripe

Patent stripe

patents stripe