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]+ 238.053236 148.4
[M+Na]+ 260.035178 158.1
[M-H]- 236.038684 151.7
[M+NH4]+ 255.079783 170.7
[M+K]+ 276.009118 153.7
[M+H-H2O]+ 220.043220 144.3
[M+HCOO]- 282.044161 166.1
[M+CH3COO]- 296.059811 188.1
[M+Na-2H]- 258.020626 151.4
[M]+ 237.04541142 150.6
[M]- 237.04650858 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.