CID 4265557

30077-08-8

Structural Information

Molecular Formula

C₈H₈N₂O₄

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(C(=O)O)N

InChI

InChI=1S/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)

InChIKey

RJMYTHGQVJWWJO-UHFFFAOYSA-N

Compound name

2-amino-2-(3-nitrophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 196.0484 Da
Monoisotopic Mass: -1.9
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]+	197.05568	136.8
[M+Na]+	219.03762	142.6
[M-H]-	195.04112	138.9
[M+NH4]+	214.08222	153.7
[M+K]+	235.01156	137.3
[M+H-H2O]+	179.04566	135.5
[M+HCOO]-	241.04660	160.4
[M+CH3COO]-	255.06225	176.7
[M+Na-2H]-	217.02307	142.2
[M]+	196.04785	132.8
[M]-	196.04895	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe