CID 3040868

4-propylthiophenylglyoxal

Structural Information

Molecular Formula
C11H14O3S
SMILES
CCCSC1=CC=C(C=C1)C(=O)C(O)O
InChI
InChI=1S/C11H14O3S/c1-2-7-15-9-5-3-8(4-6-9)10(12)11(13)14/h3-6,11,13-14H,2,7H2,1H3
InChIKey
BHMPBFULZBFJGV-UHFFFAOYSA-N
Compound name
2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.06636 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.07364 149.5
[M+Na]+ 249.05558 159.5
[M+NH4]+ 244.10018 156.7
[M+K]+ 265.02952 152.9
[M-H]- 225.05908 149.7
[M+Na-2H]- 247.04103 153.3
[M]+ 226.06581 151.2
[M]- 226.06691 151.2
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.