CID 13060074

57332-70-4

Structural Information

Molecular Formula

C₅H₆N₂O₂S

SMILES

COC(=O)C1=CNC(=S)N1

InChI

InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-6-5(10)7-3/h2H,1H3,(H2,6,7,10)

InChIKey

FXKGUEKEBDCIKU-UHFFFAOYSA-N

Compound name

methyl 2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 158.015 Da
Monoisotopic Mass: -0.2
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]+	159.02228	130.1
[M+Na]+	181.00422	139.9
[M-H]-	157.00772	129.3
[M+NH4]+	176.04882	149.5
[M+K]+	196.97816	136.6
[M+H-H2O]+	141.01226	124.5
[M+HCOO]-	203.01320	145.7
[M+CH3COO]-	217.02885	167.0
[M+Na-2H]-	178.98967	131.4
[M]+	158.01445	129.9
[M]-	158.01555	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe