CID 220448

Hexyl p-toluenesulfonate

Structural Information

Molecular Formula
C13H20O3S
SMILES
CCCCCCOS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C13H20O3S/c1-3-4-5-6-11-16-17(14,15)13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3
InChIKey
IVQOVYWBHRSGJI-UHFFFAOYSA-N
Compound name
hexyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1001
Patents

256.1133 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.12058 157.7
[M+Na]+ 279.10252 165.1
[M-H]- 255.10602 161.2
[M+NH4]+ 274.14712 175.4
[M+K]+ 295.07646 161.9
[M+H-H2O]+ 239.11056 151.5
[M+HCOO]- 301.11150 175.2
[M+CH3COO]- 315.12715 193.1
[M+Na-2H]- 277.08797 160.6
[M]+ 256.11275 164.0
[M]- 256.11385 164.0
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.