CID 69035

Propyl p-toluenesulfonate

Structural Information

Molecular Formula
C10H14O3S
SMILES
CCCOS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C10H14O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKey
JTTWNTXHFYNETH-UHFFFAOYSA-N
Compound name
propyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2360
Patents

214.06636 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.07364 146.2
[M+Na]+ 237.05558 158.1
[M+NH4]+ 232.10018 154.1
[M+K]+ 253.02952 150.4
[M-H]- 213.05908 147.2
[M+Na-2H]- 235.04103 151.9
[M]+ 214.06581 148.7
[M]- 214.06691 148.7
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