CID 3055455

Brn 2460543

Structural Information

Molecular Formula
C14H20O2S
SMILES
CC1=CC(=C(C(=C1C)SC(C)(C)C(=O)O)C)C
InChI
InChI=1S/C14H20O2S/c1-8-7-9(2)11(4)12(10(8)3)17-14(5,6)13(15)16/h7H,1-6H3,(H,15,16)
InChIKey
UHAVVYXVCCYJPX-UHFFFAOYSA-N
Compound name
2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11841 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12569 160.9
[M+Na]+ 275.10763 172.6
[M+NH4]+ 270.15223 168.5
[M+K]+ 291.08157 165.4
[M-H]- 251.11113 161.9
[M+Na-2H]- 273.09308 164.6
[M]+ 252.11786 163.4
[M]- 252.11896 163.4
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.