CID 21149961

Mcnpu

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₄

SMILES

C=C(CC(=O)O)N(C(=O)NC1=CC=CC=C1)N=O

InChI

InChI=1S/C11H11N3O4/c1-8(7-10(15)16)14(13-18)11(17)12-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,17)(H,15,16)

InChIKey

UDESYWGBISWZFI-UHFFFAOYSA-N

Compound name

3-[nitroso(phenylcarbamoyl)amino]but-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.07495 Da
Monoisotopic Mass: 1.3
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]+	250.082226	153.3
[M+Na]+	272.064168	157.5
[M-H]-	248.067674	158.0
[M+NH4]+	267.108773	169.3
[M+K]+	288.038108	157.9
[M+H-H2O]+	232.072210	145.4
[M+HCOO]-	294.073151	179.4
[M+CH3COO]-	308.088801	202.1
[M+Na-2H]-	270.049616	157.0
[M]+	249.07440142	153.6
[M]-	249.07549858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe