CID 703538

170492-47-4

Structural Information

Molecular Formula
C9H9NO3S
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)C=CN2O
InChI
InChI=1S/C9H9NO3S/c1-14(12,13)8-3-2-7-4-5-10(11)9(7)6-8/h2-6,11H,1H3
InChIKey
DSXUTUMPWBBNSD-UHFFFAOYSA-N
Compound name
1-hydroxy-6-methylsulfonylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

40
Patents

211.03032 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.037596 141.7
[M+Na]+ 234.019538 154.1
[M-H]- 210.023044 145.3
[M+NH4]+ 229.064143 162.7
[M+K]+ 249.993478 150.4
[M+H-H2O]+ 194.027580 137.1
[M+HCOO]- 256.028521 160.0
[M+CH3COO]- 270.044171 179.5
[M+Na-2H]- 232.004986 147.5
[M]+ 211.02977142 147.0
[M]- 211.03086858 147.0
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

patents stripe