CID 4653991

Nsc168561

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S

SMILES

CC(C1=CC=CC=C1)N2C(=CNC2=S)C(=O)OC

InChI

InChI=1S/C13H14N2O2S/c1-9(10-6-4-3-5-7-10)15-11(12(16)17-2)8-14-13(15)18/h3-9H,1-2H3,(H,14,18)

InChIKey

NWCPYHVKKGNOBM-UHFFFAOYSA-N

Compound name

methyl 3-(1-phenylethyl)-2-sulfanylidene-1H-imidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 262.0776 Da
Monoisotopic Mass: 1.9
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]+	263.084876	158.5
[M+Na]+	285.066818	167.3
[M-H]-	261.070324	162.1
[M+NH4]+	280.111423	174.4
[M+K]+	301.040758	162.8
[M+H-H2O]+	245.074860	151.3
[M+HCOO]-	307.075801	173.7
[M+CH3COO]-	321.091451	191.2
[M+Na-2H]-	283.052266	157.3
[M]+	262.07705142	160.5
[M]-	262.07814858	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe