CID 1201654

84711-26-2

Structural Information

Molecular Formula
C14H16N2O2S
SMILES
CCOC(=O)C1=CNC(=S)N1[C@H](C)C2=CC=CC=C2
InChI
InChI=1S/C14H16N2O2S/c1-3-18-13(17)12-9-15-14(19)16(12)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,15,19)/t10-/m1/s1
InChIKey
URUAOABMVSHWSB-SNVBAGLBSA-N
Compound name
ethyl 3-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

276.09326 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.100536 162.9
[M+Na]+ 299.082478 171.3
[M-H]- 275.085984 166.3
[M+NH4]+ 294.127083 178.2
[M+K]+ 315.056418 166.5
[M+H-H2O]+ 259.090520 155.5
[M+HCOO]- 321.091461 177.7
[M+CH3COO]- 335.107111 194.2
[M+Na-2H]- 297.067926 161.2
[M]+ 276.09271142 165.3
[M]- 276.09380858 165.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe