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

2398
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 144.1
[M+Na]+ 237.05558 152.9
[M-H]- 213.05908 148.3
[M+NH4]+ 232.10018 163.6
[M+K]+ 253.02952 150.4
[M+H-H2O]+ 197.06362 138.5
[M+HCOO]- 259.06456 162.6
[M+CH3COO]- 273.08021 184.1
[M+Na-2H]- 235.04103 148.6
[M]+ 214.06581 149.4
[M]- 214.06691 149.4
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.