CID 117776686

Apn-maleimide

Structural Information

Molecular Formula

C₁₃H₆N₂O₂

SMILES

C1=CC(=CC=C1C#CC#N)N2C(=O)C=CC2=O

InChI

InChI=1S/C13H6N2O2/c14-9-1-2-10-3-5-11(6-4-10)15-12(16)7-8-13(15)17/h3-8H

InChIKey

CHKKXKRQICWZFF-UHFFFAOYSA-N

Compound name

3-[4-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-ynenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 222.04292 Da
Monoisotopic Mass: 1.4
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]+	223.05020	160.4
[M+Na]+	245.03214	171.9
[M-H]-	221.03564	163.4
[M+NH4]+	240.07674	172.3
[M+K]+	261.00608	165.3
[M+H-H2O]+	205.04018	144.2
[M+HCOO]-	267.04112	171.2
[M+CH3COO]-	281.05677	214.6
[M+Na-2H]-	243.01759	160.2
[M]+	222.04237	151.9
[M]-	222.04347	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe