CID 598985

2307-69-9

Structural Information

Molecular Formula

C₁₀H₁₄O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC(C)C

InChI

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

InChIKey

SDQCGKJCBWXRMK-UHFFFAOYSA-N

Compound name

propan-2-yl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 822
Patents: 214.06636 Da
Monoisotopic Mass: 2.4
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	143.7
[M+Na]+	237.05558	152.1
[M-H]-	213.05908	147.9
[M+NH4]+	232.10018	163.1
[M+K]+	253.02952	150.2
[M+H-H2O]+	197.06362	138.2
[M+HCOO]-	259.06456	161.1
[M+CH3COO]-	273.08021	184.9
[M+Na-2H]-	235.04103	147.1
[M]+	214.06581	148.4
[M]-	214.06691	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe