CID 21284263

Schembl10644312

Structural Information

Molecular Formula

C₄H₆N₂O₂

SMILES

CC1=NC(=C(N1)O)O

InChI

InChI=1S/C4H6N2O2/c1-2-5-3(7)4(8)6-2/h7-8H,1H3,(H,5,6)

InChIKey

AQNOBGXONXRILU-UHFFFAOYSA-N

Compound name

2-methyl-1H-imidazole-4,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 114.04293 Da
Monoisotopic Mass: 0.4
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]+	115.050206	119.9
[M+Na]+	137.032148	129.9
[M-H]-	113.035654	117.7
[M+NH4]+	132.076753	140.1
[M+K]+	153.006088	127.5
[M+H-H2O]+	97.040190	114.5
[M+HCOO]-	159.041131	140.1
[M+CH3COO]-	173.056781	160.3
[M+Na-2H]-	135.017596	125.3
[M]+	114.04238142	117.6
[M]-	114.04347858	117.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe