CID 21946613

Ethyl phenylmethanesulfonate

Structural Information

Molecular Formula

C₉H₁₂O₃S

SMILES

CCOS(=O)(=O)CC1=CC=CC=C1

InChI

InChI=1S/C9H12O3S/c1-2-12-13(10,11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey

ANNNGOUEZBONHD-UHFFFAOYSA-N

Compound name

ethyl phenylmethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1102
Patents: 200.05072 Da
Monoisotopic Mass: 1.5
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]+	201.057996	140.5
[M+Na]+	223.039938	148.8
[M-H]-	199.043444	144.5
[M+NH4]+	218.084543	160.2
[M+K]+	239.013878	146.6
[M+H-H2O]+	183.047980	134.9
[M+HCOO]-	245.048921	159.3
[M+CH3COO]-	259.064571	179.9
[M+Na-2H]-	221.025386	146.0
[M]+	200.05017142	145.0
[M]-	200.05126858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe