CID 3058331

Sch 1604

Structural Information

Molecular Formula
C14H20O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)SC(C)(C)C(=O)O
InChI
InChI=1S/C14H20O2S/c1-13(2,3)10-6-8-11(9-7-10)17-14(4,5)12(15)16/h6-9H,1-5H3,(H,15,16)
InChIKey
YMUAERMTSSEJPG-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11841 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12569 158.3
[M+Na]+ 275.10763 164.9
[M-H]- 251.11113 160.7
[M+NH4]+ 270.15223 175.7
[M+K]+ 291.08157 161.8
[M+H-H2O]+ 235.11567 153.2
[M+HCOO]- 297.11661 171.1
[M+CH3COO]- 311.13226 192.8
[M+Na-2H]- 273.09308 160.3
[M]+ 252.11786 161.3
[M]- 252.11896 161.3
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.