CID 14602996

3-chloropropyl trifluoromethanesulfonate

Structural Information

Molecular Formula

C₄H₆ClF₃O₃S

SMILES

C(COS(=O)(=O)C(F)(F)F)CCl

InChI

InChI=1S/C4H6ClF3O3S/c5-2-1-3-11-12(9,10)4(6,7)8/h1-3H2

InChIKey

IPSFHFDFHFCBCD-UHFFFAOYSA-N

Compound name

3-chloropropyl trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 225.96783 Da
Monoisotopic Mass: 1.8
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]+	226.97511	135.0
[M+Na]+	248.95705	144.7
[M-H]-	224.96055	132.1
[M+NH4]+	244.00165	154.5
[M+K]+	264.93099	141.6
[M+H-H2O]+	208.96509	129.3
[M+HCOO]-	270.96603	144.5
[M+CH3COO]-	284.98168	181.4
[M+Na-2H]-	246.94250	139.3
[M]+	225.96728	137.5
[M]-	225.96838	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe