CID 115249

1010-93-1

Structural Information

Molecular Formula

C₆H₇N₃O₄

SMILES

CC1=NC=C(N1CC(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C6H7N3O4/c1-4-7-2-5(9(12)13)8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)

InChIKey

RVEGZXNRNWUYKI-UHFFFAOYSA-N

Compound name

2-(2-methyl-5-nitroimidazol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 26
Patents: 185.04366 Da
Monoisotopic Mass: -0.2
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]+	186.05094	134.8
[M+Na]+	208.03288	145.3
[M+NH4]+	203.07748	140.3
[M+K]+	224.00682	146.8
[M-H]-	184.03638	134.1
[M+Na-2H]-	206.01833	137.8
[M]+	185.04311	135.5
[M]-	185.04421	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe