CID 13722

Cyclohexyl p-toluenesulfonate

Structural Information

Molecular Formula

C₁₃H₁₈O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CCCCC2

InChI

InChI=1S/C13H18O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3

InChIKey

OHHPZPDQZMUTCA-UHFFFAOYSA-N

Compound name

cyclohexyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1149
Patents: 254.09767 Da
Monoisotopic Mass: 3.4
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]+	255.104946	155.6
[M+Na]+	277.086888	161.4
[M-H]-	253.090394	161.7
[M+NH4]+	272.131493	172.8
[M+K]+	293.060828	158.4
[M+H-H2O]+	237.094930	149.0
[M+HCOO]-	299.095871	170.5
[M+CH3COO]-	313.111521	189.9
[M+Na-2H]-	275.072336	158.5
[M]+	254.09712142	155.2
[M]-	254.09821858	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe