CID 2063715

7028-67-3

Structural Information

Molecular Formula
C11H12O3S
SMILES
CSC1=CC=C(C=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C11H12O3S/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey
BFZJEFYDHMQRGJ-UHFFFAOYSA-N
Compound name
4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

224.05072 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05800 147.7
[M+Na]+ 247.03994 154.6
[M-H]- 223.04344 150.1
[M+NH4]+ 242.08454 165.6
[M+K]+ 263.01388 151.5
[M+H-H2O]+ 207.04798 141.9
[M+HCOO]- 269.04892 163.8
[M+CH3COO]- 283.06457 185.7
[M+Na-2H]- 245.02539 148.3
[M]+ 224.05017 150.7
[M]- 224.05127 150.7
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.