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]+ 277.100536 163.3
[M+Na]+ 299.082478 171.0
[M-H]- 275.085984 168.9
[M+NH4]+ 294.127083 182.7
[M+K]+ 315.056418 166.5
[M+H-H2O]+ 259.090520 158.1
[M+HCOO]- 321.091461 177.8
[M+CH3COO]- 335.107111 174.7
[M+Na-2H]- 297.067926 160.3
[M]+ 276.09271142 161.9
[M]- 276.09380858 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.