CID 3024295

94292-03-2

Structural Information

Molecular Formula
C17H16O3S
SMILES
CC(C1=CC(=CC=C1)C(=O)C2=CC=C(C=C2)SC)C(=O)O
InChI
InChI=1S/C17H16O3S/c1-11(17(19)20)13-4-3-5-14(10-13)16(18)12-6-8-15(21-2)9-7-12/h3-11H,1-2H3,(H,19,20)
InChIKey
UFDXUEHTMZBRTA-UHFFFAOYSA-N
Compound name
2-[3-(4-methylsulfanylbenzoyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.082 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.089276 167.8
[M+Na]+ 323.071218 174.0
[M-H]- 299.074724 173.2
[M+NH4]+ 318.115823 182.4
[M+K]+ 339.045158 169.7
[M+H-H2O]+ 283.079260 160.6
[M+HCOO]- 345.080201 182.5
[M+CH3COO]- 359.095851 201.5
[M+Na-2H]- 321.056666 166.5
[M]+ 300.08145142 170.2
[M]- 300.08254858 170.2
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.