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
2
Annotation Hits

1
References

1140
Patents

254.09767 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10495 155.6
[M+Na]+ 277.08689 161.4
[M-H]- 253.09039 161.7
[M+NH4]+ 272.13149 172.8
[M+K]+ 293.06083 158.4
[M+H-H2O]+ 237.09493 149.0
[M+HCOO]- 299.09587 170.5
[M+CH3COO]- 313.11152 189.9
[M+Na-2H]- 275.07234 158.5
[M]+ 254.09712 155.2
[M]- 254.09822 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.