CID 51589

Brn 2459268

Structural Information

Molecular Formula
C14H20O2S
SMILES
CC1=CC(=C(C(=C1C)SCCCC(=O)O)C)C
InChI
InChI=1S/C14H20O2S/c1-9-8-10(2)12(4)14(11(9)3)17-7-5-6-13(15)16/h8H,5-7H2,1-4H3,(H,15,16)
InChIKey
KIHUGEVLOWELIG-UHFFFAOYSA-N
Compound name
4-(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

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12569 155.9
[M+Na]+ 275.10763 164.2
[M-H]- 251.11113 158.8
[M+NH4]+ 270.15223 173.9
[M+K]+ 291.08157 160.2
[M+H-H2O]+ 235.11567 150.3
[M+HCOO]- 297.11661 171.5
[M+CH3COO]- 311.13226 196.2
[M+Na-2H]- 273.09308 154.1
[M]+ 252.11786 161.0
[M]- 252.11896 161.0
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.