CID 2821214

68892-07-9

Structural Information

Molecular Formula

C₆H₈N₂O₂S

SMILES

CN1C(=CNC1=S)C(=O)OC

InChI

InChI=1S/C6H8N2O2S/c1-8-4(5(9)10-2)3-7-6(8)11/h3H,1-2H3,(H,7,11)

InChIKey

MXRBCICJILKUCS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 37
Patents: 172.03065 Da
Monoisotopic Mass: 0.0
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]+	173.03793	133.3
[M+Na]+	195.01987	144.0
[M-H]-	171.02337	134.1
[M+NH4]+	190.06447	153.2
[M+K]+	210.99381	141.3
[M+H-H2O]+	155.02791	127.6
[M+HCOO]-	217.02885	150.0
[M+CH3COO]-	231.04450	173.8
[M+Na-2H]-	193.00532	134.0
[M]+	172.03010	135.8
[M]-	172.03120	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe