CID 3055456

Brn 2456567

Structural Information

Molecular Formula
C13H18O2S
SMILES
CC1=CC(=C(C(=C1C)SCCC(=O)O)C)C
InChI
InChI=1S/C13H18O2S/c1-8-7-9(2)11(4)13(10(8)3)16-6-5-12(14)15/h7H,5-6H2,1-4H3,(H,14,15)
InChIKey
RRRWZKVSRTUXTA-UHFFFAOYSA-N
Compound name
3-(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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.11003 151.4
[M+Na]+ 261.09197 160.1
[M-H]- 237.09547 154.4
[M+NH4]+ 256.13657 169.9
[M+K]+ 277.06591 156.3
[M+H-H2O]+ 221.10001 146.0
[M+HCOO]- 283.10095 167.3
[M+CH3COO]- 297.11660 193.3
[M+Na-2H]- 259.07742 150.1
[M]+ 238.10220 156.1
[M]- 238.10330 156.1
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.