CID 13909

1016-40-6

Structural Information

Molecular Formula

C₈H₁₁N₃O₄

SMILES

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

InChI

InChI=1S/C8H11N3O4/c1-3-15-8(12)5-10-6(2)9-4-7(10)11(13)14/h4H,3,5H2,1-2H3

InChIKey

CKGGIKOPFUMXET-UHFFFAOYSA-N

Compound name

ethyl 2-(2-methyl-5-nitroimidazol-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 213.07495 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]+	214.08223	143.6
[M+Na]+	236.06417	154.2
[M+NH4]+	231.10877	149.1
[M+K]+	252.03811	154.9
[M-H]-	212.06767	143.4
[M+Na-2H]-	234.04962	146.7
[M]+	213.07440	144.5
[M]-	213.07550	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe