CID 1528822

2-mercapto-1h-imidazole-5-carboxylic acid

Structural Information

Molecular Formula

C₄H₄N₂O₂S

SMILES

C1=C(NC(=S)N1)C(=O)O

InChI

InChI=1S/C4H4N2O2S/c7-3(8)2-1-5-4(9)6-2/h1H,(H,7,8)(H2,5,6,9)

InChIKey

WXWUKJOVARUSTN-UHFFFAOYSA-N

Compound name

2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 143.99934 Da
Monoisotopic Mass: -0.5
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]+	145.00662	127.9
[M+Na]+	166.98856	137.2
[M+NH4]+	162.03316	134.2
[M+K]+	182.96250	133.6
[M-H]-	142.99206	125.7
[M+Na-2H]-	164.97401	130.3
[M]+	143.99879	128.5
[M]-	143.99989	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe