CID 3040866

4-methylthiophenylglyoxal

Structural Information

Molecular Formula
C9H10O3S
SMILES
CSC1=CC=C(C=C1)C(=O)C(O)O
InChI
InChI=1S/C9H10O3S/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,9,11-12H,1H3
InChIKey
RYGIEWYRFFTBDD-UHFFFAOYSA-N
Compound name
2,2-dihydroxy-1-(4-methylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.03506 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04234 140.2
[M+Na]+ 221.02428 147.1
[M-H]- 197.02778 141.4
[M+NH4]+ 216.06888 158.5
[M+K]+ 236.99822 144.3
[M+H-H2O]+ 181.03232 134.9
[M+HCOO]- 243.03326 155.2
[M+CH3COO]- 257.04891 178.0
[M+Na-2H]- 219.00973 141.3
[M]+ 198.03451 141.2
[M]- 198.03561 141.2
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.