CID 70292

39070-14-9

Structural Information

Molecular Formula

C₅H₇N₃O₃

SMILES

CN1C(=CN=C1[N+](=O)[O-])CO

InChI

InChI=1S/C5H7N3O3/c1-7-4(3-9)2-6-5(7)8(10)11/h2,9H,3H2,1H3

InChIKey

WXSSUDRHAJTESR-UHFFFAOYSA-N

Compound name

(3-methyl-2-nitroimidazol-4-yl)methanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 178
Patents: 157.04874 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]+	158.056016	128.0
[M+Na]+	180.037958	137.1
[M-H]-	156.041464	128.6
[M+NH4]+	175.082563	146.9
[M+K]+	196.011898	132.0
[M+H-H2O]+	140.046000	126.3
[M+HCOO]-	202.046941	151.9
[M+CH3COO]-	216.062591	167.5
[M+Na-2H]-	178.023406	135.7
[M]+	157.04819142	127.0
[M]-	157.04928858	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe