CID 3072140

Brn 5350324

Structural Information

Molecular Formula
C14H16N2O2S
SMILES
CC(=O)C1CN(C(=N)S1)[C@H]2[C@@H](CC3=CC=CC=C23)O
InChI
InChI=1S/C14H16N2O2S/c1-8(17)12-7-16(14(15)19-12)13-10-5-3-2-4-9(10)6-11(13)18/h2-5,11-13,15,18H,6-7H2,1H3/t11-,12?,13-/m1/s1
InChIKey
FSMGDQBVGQNYIV-LKOMHFJYSA-N
Compound name
1-[3-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-imino-1,3-thiazolidin-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.09326 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10054 163.3
[M+Na]+ 299.08248 171.0
[M-H]- 275.08598 168.9
[M+NH4]+ 294.12708 182.7
[M+K]+ 315.05642 166.5
[M+H-H2O]+ 259.09052 158.1
[M+HCOO]- 321.09146 177.8
[M+CH3COO]- 335.10711 174.7
[M+Na-2H]- 297.06793 160.3
[M]+ 276.09271 161.9
[M]- 276.09381 161.9
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.