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

2
Patents

208.01941 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.026686 140.1
[M+Na]+ 231.008628 151.3
[M-H]- 207.012134 144.5
[M+NH4]+ 226.053233 164.4
[M+K]+ 246.982568 147.7
[M+H-H2O]+ 191.016670 136.7
[M+HCOO]- 253.017611 158.0
[M+CH3COO]- 267.033261 180.7
[M+Na-2H]- 228.994076 144.0
[M]+ 208.01886142 143.8
[M]- 208.01995858 143.8
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