CID 3038946

Brn 2013013

Structural Information

Molecular Formula
C16H22O6S
SMILES
CC(C)OC(=O)C(C)(C)OC1=CC(=C(C=C1)C(=O)C)S(=O)(=O)C
InChI
InChI=1S/C16H22O6S/c1-10(2)21-15(18)16(4,5)22-12-7-8-13(11(3)17)14(9-12)23(6,19)20/h7-10H,1-6H3
InChIKey
RIZSGQBVTJTXAH-UHFFFAOYSA-N
Compound name
propan-2-yl 2-(4-acetyl-3-methylsulfonylphenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1137 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12098 177.6
[M+Na]+ 365.10292 185.6
[M+NH4]+ 360.14752 181.4
[M+K]+ 381.07686 182.2
[M-H]- 341.10642 174.9
[M+Na-2H]- 363.08837 179.3
[M]+ 342.11315 178.2
[M]- 342.11425 178.2
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.