CID 3038945

Brn 2002636

Structural Information

Molecular Formula
C16H22O4S
SMILES
CC(C)OC(=O)C(C)(C)OC1=CC(=C(C=C1)C(=O)C)SC
InChI
InChI=1S/C16H22O4S/c1-10(2)19-15(18)16(4,5)20-12-7-8-13(11(3)17)14(9-12)21-6/h7-10H,1-6H3
InChIKey
ZKNUQYXEVMJJGO-UHFFFAOYSA-N
Compound name
propan-2-yl 2-(4-acetyl-3-methylsulfanylphenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.12387 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13115 171.1
[M+Na]+ 333.11309 177.0
[M-H]- 309.11659 174.6
[M+NH4]+ 328.15769 186.5
[M+K]+ 349.08703 175.5
[M+H-H2O]+ 293.12113 164.9
[M+HCOO]- 355.12207 184.7
[M+CH3COO]- 369.13772 207.0
[M+Na-2H]- 331.09854 169.3
[M]+ 310.12332 178.5
[M]- 310.12442 178.5
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

No patent data available for this compound.