CID 46222192

21172-43-0

Structural Information

Molecular Formula

C₁₁H₁₃F₃O₃S

SMILES

CS(=O)(=O)OCCCC1=CC(=CC=C1)C(F)(F)F

InChI

InChI=1S/C11H13F3O3S/c1-18(15,16)17-7-3-5-9-4-2-6-10(8-9)11(12,13)14/h2,4,6,8H,3,5,7H2,1H3

InChIKey

UUMKCYVXQLVAHM-UHFFFAOYSA-N

Compound name

3-[3-(trifluoromethyl)phenyl]propyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 282.05374 Da
Monoisotopic Mass: 2.8
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]+	283.06102	156.6
[M+Na]+	305.04296	165.3
[M-H]-	281.04646	156.5
[M+NH4]+	300.08756	173.1
[M+K]+	321.01690	161.8
[M+H-H2O]+	265.05100	148.2
[M+HCOO]-	327.05194	170.0
[M+CH3COO]-	341.06759	195.0
[M+Na-2H]-	303.02841	159.8
[M]+	282.05319	158.0
[M]-	282.05429	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe