CID 13066

Butyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C11H16O3S
SMILES
CCCCOS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKey
QYJXDIUNDMRLAO-UHFFFAOYSA-N
Compound name
butyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

4514
Patents

228.08202 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08930 148.7
[M+Na]+ 251.07124 157.0
[M-H]- 227.07474 152.6
[M+NH4]+ 246.11584 167.6
[M+K]+ 267.04518 154.3
[M+H-H2O]+ 211.07928 142.9
[M+HCOO]- 273.08022 166.8
[M+CH3COO]- 287.09587 187.1
[M+Na-2H]- 249.05669 152.6
[M]+ 228.08147 154.3
[M]- 228.08257 154.3
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