CID 389298

Nsc685118

Structural Information

Molecular Formula

C₁₄H₁₀N₄O₃

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCC3=NC(=C(O3)N)C#N

InChI

InChI=1S/C14H10N4O3/c15-7-10-12(16)21-11(17-10)5-6-18-13(19)8-3-1-2-4-9(8)14(18)20/h1-4H,5-6,16H2

InChIKey

ABGPKENFJQRORB-UHFFFAOYSA-N

Compound name

5-amino-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-oxazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 282.0753 Da
Monoisotopic Mass: 1.6
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]+	283.082576	162.6
[M+Na]+	305.064518	174.9
[M-H]-	281.068024	166.8
[M+NH4]+	300.109123	176.7
[M+K]+	321.038458	169.6
[M+H-H2O]+	265.072560	148.0
[M+HCOO]-	327.073501	180.6
[M+CH3COO]-	341.089151	173.3
[M+Na-2H]-	303.049966	163.6
[M]+	282.07475142	159.6
[M]-	282.07584858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.