CID 3055454

Brn 2458819

Structural Information

Molecular Formula
C13H18O2S
SMILES
CC1=CC(=C(C(=C1C)SC(C)C(=O)O)C)C
InChI
InChI=1S/C13H18O2S/c1-7-6-8(2)10(4)12(9(7)3)16-11(5)13(14)15/h6,11H,1-5H3,(H,14,15)
InChIKey
HDPFHYYCWJYQNQ-UHFFFAOYSA-N
Compound name
2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.10275 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.11003 155.2
[M+Na]+ 261.09197 167.0
[M+NH4]+ 256.13657 163.1
[M+K]+ 277.06591 159.7
[M-H]- 237.09547 156.7
[M+Na-2H]- 259.07742 158.9
[M]+ 238.10220 157.8
[M]- 238.10330 157.8
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.