CID 1549704

76075-15-5

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S

SMILES

COC(=O)C1=CNC(=S)N1CC2=CC=CC=C2

InChI

InChI=1S/C12H12N2O2S/c1-16-11(15)10-7-13-12(17)14(10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,17)

InChIKey

FWTOEPHWNFXPPZ-UHFFFAOYSA-N

Compound name

methyl 3-benzyl-2-sulfanylidene-1H-imidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 248.06195 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	249.069226	154.1
[M+Na]+	271.051168	163.7
[M-H]-	247.054674	157.8
[M+NH4]+	266.095773	170.6
[M+K]+	287.025108	158.9
[M+H-H2O]+	231.059210	146.9
[M+HCOO]-	293.060151	170.6
[M+CH3COO]-	307.075801	187.4
[M+Na-2H]-	269.036616	154.4
[M]+	248.06140142	156.3
[M]-	248.06249858	156.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.