CID 51587

Brn 2462285

Structural Information

Molecular Formula
C14H20O2S
SMILES
CCC(C(=O)O)SC1=C(C(=CC(=C1C)C)C)C
InChI
InChI=1S/C14H20O2S/c1-6-12(14(15)16)17-13-10(4)8(2)7-9(3)11(13)5/h7,12H,6H2,1-5H3,(H,15,16)
InChIKey
JHSOOUIQAKJGQP-UHFFFAOYSA-N
Compound name
2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11841 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12569 155.5
[M+Na]+ 275.10763 163.5
[M-H]- 251.11113 158.4
[M+NH4]+ 270.15223 173.4
[M+K]+ 291.08157 160.0
[M+H-H2O]+ 235.11567 150.1
[M+HCOO]- 297.11661 170.0
[M+CH3COO]- 311.13226 197.2
[M+Na-2H]- 273.09308 152.7
[M]+ 252.11786 160.1
[M]- 252.11896 160.1
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.