CID 49978

N-carbamoyl-n-nitroso-3-phenylalanine

Structural Information

Molecular Formula

C₁₀H₁₁N₃O₄

SMILES

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

InChI

InChI=1S/C10H11N3O4/c11-10(16)13(12-17)8(9(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,16)(H,14,15)

InChIKey

OLRGOQHCUKOIAF-UHFFFAOYSA-N

Compound name

2-[carbamoyl(nitroso)amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.07495 Da
Monoisotopic Mass: 1.0
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]+	238.082226	150.0
[M+Na]+	260.064168	154.3
[M-H]-	236.067674	154.4
[M+NH4]+	255.108773	166.2
[M+K]+	276.038108	155.2
[M+H-H2O]+	220.072210	142.2
[M+HCOO]-	282.073151	175.6
[M+CH3COO]-	296.088801	200.0
[M+Na-2H]-	258.049616	153.2
[M]+	237.07440142	149.8
[M]-	237.07549858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.