CID 3040869

4-isopropylthiophenylglyoxal

Structural Information

Molecular Formula
C11H14O3S
SMILES
CC(C)SC1=CC=C(C=C1)C(=O)C(O)O
InChI
InChI=1S/C11H14O3S/c1-7(2)15-9-5-3-8(4-6-9)10(12)11(13)14/h3-7,11,13-14H,1-2H3
InChIKey
PREIAPQJTQLVNN-UHFFFAOYSA-N
Compound name
2,2-dihydroxy-1-(4-propan-2-ylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.06636 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.07364 149.1
[M+Na]+ 249.05558 154.8
[M-H]- 225.05908 150.0
[M+NH4]+ 244.10018 166.2
[M+K]+ 265.02952 152.1
[M+H-H2O]+ 209.06362 143.5
[M+HCOO]- 271.06456 162.4
[M+CH3COO]- 285.08021 185.0
[M+Na-2H]- 247.04103 148.1
[M]+ 226.06581 150.3
[M]- 226.06691 150.3
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.