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]+ 199.042336 140.2
[M+Na]+ 221.024278 147.1
[M-H]- 197.027784 141.4
[M+NH4]+ 216.068883 158.5
[M+K]+ 236.998218 144.3
[M+H-H2O]+ 181.032320 134.9
[M+HCOO]- 243.033261 155.2
[M+CH3COO]- 257.048911 178.0
[M+Na-2H]- 219.009726 141.3
[M]+ 198.03451142 141.2
[M]- 198.03560858 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.