CID 3040867

4-ethylthiophenylglyoxal

Structural Information

Molecular Formula
C10H12O3S
SMILES
CCSC1=CC=C(C=C1)C(=O)C(O)O
InChI
InChI=1S/C10H12O3S/c1-2-14-8-5-3-7(4-6-8)9(11)10(12)13/h3-6,10,12-13H,2H2,1H3
InChIKey
AHYWCKKAFSOVFY-UHFFFAOYSA-N
Compound name
1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.05072 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05800 145.1
[M+Na]+ 235.03994 155.4
[M+NH4]+ 230.08454 152.5
[M+K]+ 251.01388 149.0
[M-H]- 211.04344 145.4
[M+Na-2H]- 233.02539 149.2
[M]+ 212.05017 146.9
[M]- 212.05127 146.9
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.