CID 4644259

2-isopropyl-5-methylphenyl methanesulfonate

Structural Information

Molecular Formula
C11H16O3S
SMILES
CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)C
InChI
InChI=1S/C11H16O3S/c1-8(2)10-6-5-9(3)7-11(10)14-15(4,12)13/h5-8H,1-4H3
InChIKey
BGBNNCGFAZYOBF-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylphenyl) methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

228.08202 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08930 147.1
[M+Na]+ 251.07124 155.9
[M-H]- 227.07474 151.5
[M+NH4]+ 246.11584 166.2
[M+K]+ 267.04518 153.8
[M+H-H2O]+ 211.07928 141.7
[M+HCOO]- 273.08022 164.1
[M+CH3COO]- 287.09587 189.1
[M+Na-2H]- 249.05669 149.4
[M]+ 228.08147 152.5
[M]- 228.08257 152.5
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

patents stripe