CID 78195

Pentyl toluene-4-sulphonate

Structural Information

Molecular Formula
C12H18O3S
SMILES
CCCCCOS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C12H18O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3
InChIKey
KOUCTZDKTJGHSS-UHFFFAOYSA-N
Compound name
pentyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

975
Patents

242.09767 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.10495 153.2
[M+Na]+ 265.08689 161.0
[M-H]- 241.09039 156.9
[M+NH4]+ 260.13149 171.5
[M+K]+ 281.06083 158.1
[M+H-H2O]+ 225.09493 147.2
[M+HCOO]- 287.09587 171.0
[M+CH3COO]- 301.11152 190.1
[M+Na-2H]- 263.07234 156.6
[M]+ 242.09712 159.1
[M]- 242.09822 159.1
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