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

818
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 154.9
[M+Na]+ 265.08689 166.3
[M+NH4]+ 260.13149 162.4
[M+K]+ 281.06083 158.2
[M-H]- 241.09039 155.8
[M+Na-2H]- 263.07234 160.0
[M]+ 242.09712 157.3
[M]- 242.09822 157.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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