CID 515959

Chembl145918

Structural Information

Molecular Formula
C10H9NO3S
SMILES
CN1C2=C(C=C(C=C2)S(=O)C)C(=O)C1=O
InChI
InChI=1S/C10H9NO3S/c1-11-8-4-3-6(15(2)14)5-7(8)9(12)10(11)13/h3-5H,1-2H3
InChIKey
MCQQTBKEKQOGQK-UHFFFAOYSA-N
Compound name
1-methyl-5-methylsulfinylindole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

223.03032 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.037596 143.9
[M+Na]+ 246.019538 155.4
[M-H]- 222.023044 148.4
[M+NH4]+ 241.064143 165.1
[M+K]+ 261.993478 152.4
[M+H-H2O]+ 206.027580 139.0
[M+HCOO]- 268.028521 161.1
[M+CH3COO]- 282.044171 187.7
[M+Na-2H]- 244.004986 144.7
[M]+ 223.02977142 148.6
[M]- 223.03086858 148.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.