CID 13410823

7761-76-4

Structural Information

Molecular Formula

C₁₀H₁₂O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CC2

InChI

InChI=1S/C10H12O3S/c1-8-2-6-10(7-3-8)14(11,12)13-9-4-5-9/h2-3,6-7,9H,4-5H2,1H3

InChIKey

GKALFOPMXMTAQF-UHFFFAOYSA-N

Compound name

cyclopropyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 212.05072 Da
Monoisotopic Mass: 2.1
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]+	213.05800	141.0
[M+Na]+	235.03994	151.2
[M-H]-	211.04344	149.0
[M+NH4]+	230.08454	155.5
[M+K]+	251.01388	148.1
[M+H-H2O]+	195.04798	134.7
[M+HCOO]-	257.04892	160.0
[M+CH3COO]-	271.06457	185.8
[M+Na-2H]-	233.02539	146.0
[M]+	212.05017	147.1
[M]-	212.05127	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe