CID 3040870

4-butylthiophenylglyoxal

Structural Information

Molecular Formula
C12H16O3S
SMILES
CCCCSC1=CC=C(C=C1)C(=O)C(O)O
InChI
InChI=1S/C12H16O3S/c1-2-3-8-16-10-6-4-9(5-7-10)11(13)12(14)15/h4-7,12,14-15H,2-3,8H2,1H3
InChIKey
MDOILPHJELYMIW-UHFFFAOYSA-N
Compound name
1-(4-butylsulfanylphenyl)-2,2-dihydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.08202 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.08930 153.8
[M+Na]+ 263.07124 163.7
[M+NH4]+ 258.11584 160.8
[M+K]+ 279.04518 156.8
[M-H]- 239.07474 154.0
[M+Na-2H]- 261.05669 157.4
[M]+ 240.08147 155.5
[M]- 240.08257 155.5
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.