CID 510680

2,4-dioxo-4-(2-propylsulfanylphenyl)butanoic acid

Structural Information

Molecular Formula
C13H14O4S
SMILES
CCCSC1=CC=CC=C1C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C13H14O4S/c1-2-7-18-12-6-4-3-5-9(12)10(14)8-11(15)13(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKey
GRQXIILGAJVQCY-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(2-propylsulfanylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.06128 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06856 158.8
[M+Na]+ 289.05050 164.5
[M-H]- 265.05400 160.7
[M+NH4]+ 284.09510 174.7
[M+K]+ 305.02444 161.5
[M+H-H2O]+ 249.05854 152.5
[M+HCOO]- 311.05948 173.5
[M+CH3COO]- 325.07513 193.8
[M+Na-2H]- 287.03595 157.4
[M]+ 266.06073 162.6
[M]- 266.06183 162.6
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.