CID 2138

Amido phenyl pyruvic acid

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₃

SMILES

C1=CC(=CC=C1CC(=O)C(=O)O)C(=N)N

InChI

InChI=1S/C10H10N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5H2,(H3,11,12)(H,14,15)

InChIKey

ZXBYWYQEQQBMBT-UHFFFAOYSA-N

Compound name

3-(4-carbamimidoylphenyl)-2-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 173
Patents: 206.06914 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]+	207.07642	143.9
[M+Na]+	229.05836	149.5
[M-H]-	205.06186	145.8
[M+NH4]+	224.10296	160.7
[M+K]+	245.03230	147.4
[M+H-H2O]+	189.06640	137.5
[M+HCOO]-	251.06734	166.2
[M+CH3COO]-	265.08299	188.7
[M+Na-2H]-	227.04381	146.0
[M]+	206.06859	140.3
[M]-	206.06969	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe