CID 210924

21919-04-0

Structural Information

Molecular Formula
C11H11NO3S
SMILES
C1=CC=C2C(=C1)C(=O)C(C2=O)(O)SCCN
InChI
InChI=1S/C11H11NO3S/c12-5-6-16-11(15)9(13)7-3-1-2-4-8(7)10(11)14/h1-4,15H,5-6,12H2
InChIKey
IYZIHMNJNRNQDQ-UHFFFAOYSA-N
Compound name
2-(2-aminoethylsulfanyl)-2-hydroxyindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.04596 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.05324 148.4
[M+Na]+ 260.03518 158.1
[M-H]- 236.03868 151.7
[M+NH4]+ 255.07978 170.7
[M+K]+ 276.00912 153.7
[M+H-H2O]+ 220.04322 144.3
[M+HCOO]- 282.04416 166.1
[M+CH3COO]- 296.05981 188.1
[M+Na-2H]- 258.02063 151.4
[M]+ 237.04541 150.6
[M]- 237.04651 150.6
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.