CID 201325

1,3-indandione, 2-hydroxy-2-methylthio-

Structural Information

Molecular Formula
C10H8O3S
SMILES
CSC1(C(=O)C2=CC=CC=C2C1=O)O
InChI
InChI=1S/C10H8O3S/c1-14-10(13)8(11)6-4-2-3-5-7(6)9(10)12/h2-5,13H,1H3
InChIKey
NEACRYAKYIBGSK-UHFFFAOYSA-N
Compound name
2-hydroxy-2-methylsulfanylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

208.01941 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.02669 142.9
[M+Na]+ 231.00863 154.4
[M+NH4]+ 226.05323 153.0
[M+K]+ 246.98257 146.5
[M-H]- 207.01213 144.0
[M+Na-2H]- 228.99408 148.1
[M]+ 208.01886 145.4
[M]- 208.01996 145.4
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

patents stripe