CID 69035

Propyl p-toluenesulfonate

Structural Information

Molecular Formula

C₁₀H₁₄O₃S

SMILES

CCCOS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C10H14O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3

InChIKey

JTTWNTXHFYNETH-UHFFFAOYSA-N

Compound name

propyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2221
Patents: 214.06636 Da
Monoisotopic Mass: 2.3
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]+	215.07364	144.1
[M+Na]+	237.05558	152.9
[M-H]-	213.05908	148.3
[M+NH4]+	232.10018	163.6
[M+K]+	253.02952	150.4
[M+H-H2O]+	197.06362	138.5
[M+HCOO]-	259.06456	162.6
[M+CH3COO]-	273.08021	184.1
[M+Na-2H]-	235.04103	148.6
[M]+	214.06581	149.4
[M]-	214.06691	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe