CID 3072139

Brn 5351285

Structural Information

Molecular Formula
C15H18N2O2S
SMILES
CC(=O)C1CN(C(=N)S1)[C@H]2[C@@H](CCC3=CC=CC=C23)O
InChI
InChI=1S/C15H18N2O2S/c1-9(18)13-8-17(15(16)20-13)14-11-5-3-2-4-10(11)6-7-12(14)19/h2-5,12-14,16,19H,6-8H2,1H3/t12-,13?,14-/m1/s1
InChIKey
AKKUNFXLBYLQBZ-WYAMFQBQSA-N
Compound name
1-[3-[(1R,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-imino-1,3-thiazolidin-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1089 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.11618 165.6
[M+Na]+ 313.09812 171.8
[M-H]- 289.10162 170.1
[M+NH4]+ 308.14272 182.3
[M+K]+ 329.07206 166.7
[M+H-H2O]+ 273.10616 159.3
[M+HCOO]- 335.10710 177.4
[M+CH3COO]- 349.12275 175.7
[M+Na-2H]- 311.08357 163.8
[M]+ 290.10835 162.1
[M]- 290.10945 162.1
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.