CID 310590

Isobutyl p-toluenesulfonate

Structural Information

Molecular Formula
C11H16O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C)C
InChI
InChI=1S/C11H16O3S/c1-9(2)8-14-15(12,13)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKey
QIMRPGAQCKHRKB-UHFFFAOYSA-N
Compound name
2-methylpropyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

585
Patents

228.08202 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08930 148.3
[M+Na]+ 251.07124 156.3
[M-H]- 227.07474 152.3
[M+NH4]+ 246.11584 167.1
[M+K]+ 267.04518 154.1
[M+H-H2O]+ 211.07928 142.6
[M+HCOO]- 273.08022 165.4
[M+CH3COO]- 287.09587 187.9
[M+Na-2H]- 249.05669 151.2
[M]+ 228.08147 153.3
[M]- 228.08257 153.3
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