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 173.8
[M+Na]+ 365.10292 180.0
[M-H]- 341.10642 177.4
[M+NH4]+ 360.14752 187.6
[M+K]+ 381.07686 179.1
[M+H-H2O]+ 325.11096 167.9
[M+HCOO]- 387.11190 186.7
[M+CH3COO]- 401.12755 210.1
[M+Na-2H]- 363.08837 174.0
[M]+ 342.11315 182.1
[M]- 342.11425 182.1
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.