CID 100390

39928-74-0

Structural Information

Molecular Formula

C₅H₅N₃O₃

SMILES

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

InChI

InChI=1S/C5H5N3O3/c1-7-4(3-9)2-6-5(7)8(10)11/h2-3H,1H3

InChIKey

PTLILCRCEWAQGA-UHFFFAOYSA-N

Compound name

3-methyl-2-nitroimidazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 155.0331 Da
Monoisotopic Mass: -0.1
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]+	156.04038	126.7
[M+Na]+	178.02232	136.6
[M-H]-	154.02582	128.8
[M+NH4]+	173.06692	146.3
[M+K]+	193.99626	131.8
[M+H-H2O]+	138.03036	124.9
[M+HCOO]-	200.03130	152.3
[M+CH3COO]-	214.04695	169.3
[M+Na-2H]-	176.00777	134.9
[M]+	155.03255	126.9
[M]-	155.03365	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe