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

1224
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

literature stripe

Patent stripe

patents stripe