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]+ 213.057996 144.7
[M+Na]+ 235.039938 151.2
[M-H]- 211.043444 145.7
[M+NH4]+ 230.084543 162.4
[M+K]+ 251.013878 148.1
[M+H-H2O]+ 195.047980 139.2
[M+HCOO]- 257.048921 159.3
[M+CH3COO]- 271.064571 181.0
[M+Na-2H]- 233.025386 145.3
[M]+ 212.05017142 146.1
[M]- 212.05126858 146.1
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.