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]+ 224.03760 143.9
[M+Na]+ 246.01954 155.4
[M-H]- 222.02304 148.4
[M+NH4]+ 241.06414 165.1
[M+K]+ 261.99348 152.4
[M+H-H2O]+ 206.02758 139.0
[M+HCOO]- 268.02852 161.1
[M+CH3COO]- 282.04417 187.7
[M+Na-2H]- 244.00499 144.7
[M]+ 223.02977 148.6
[M]- 223.03087 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.