CID 10049869

16935-04-9

Structural Information

Molecular Formula

C₇H₉N₃O₄

SMILES

CC1=NC(=CN1CCC(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C7H9N3O4/c1-5-8-6(10(13)14)4-9(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)

InChIKey

QIJTUXYFQLHGJI-UHFFFAOYSA-N

Compound name

3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
Patents: 199.05931 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]+	200.06659	139.2
[M+Na]+	222.04853	149.5
[M+NH4]+	217.09313	144.6
[M+K]+	238.02247	150.8
[M-H]-	198.05203	138.5
[M+Na-2H]-	220.03398	142.0
[M]+	199.05876	139.9
[M]-	199.05986	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe