CID 3048968

64186-56-7

Structural Information

Molecular Formula

C₇H₁₁N₃O₄

SMILES

CC(CO)(C1=CN=C(N1C)[N+](=O)[O-])O

InChI

InChI=1S/C7H11N3O4/c1-7(12,4-11)5-3-8-6(9(5)2)10(13)14/h3,11-12H,4H2,1-2H3

InChIKey

VOPHBLDEDGYMME-UHFFFAOYSA-N

Compound name

2-(3-methyl-2-nitroimidazol-4-yl)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 201.07495 Da
Monoisotopic Mass: -0.6
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]+	202.08223	140.2
[M+Na]+	224.06417	148.2
[M-H]-	200.06767	139.6
[M+NH4]+	219.10877	156.7
[M+K]+	240.03811	142.7
[M+H-H2O]+	184.07221	139.0
[M+HCOO]-	246.07315	160.6
[M+CH3COO]-	260.08880	173.1
[M+Na-2H]-	222.04962	148.0
[M]+	201.07440	138.9
[M]-	201.07550	138.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.