CID 260950

3184-61-0

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₂

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCCC#N

InChI

InChI=1S/C12H10N2O2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,8H2

InChIKey

VORDNGFQVIFSBE-UHFFFAOYSA-N

Compound name

4-(1,3-dioxoisoindol-2-yl)butanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 214.07423 Da
Monoisotopic Mass: 1.5
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]+	215.08151	146.1
[M+Na]+	237.06345	157.9
[M-H]-	213.06695	148.8
[M+NH4]+	232.10805	164.5
[M+K]+	253.03739	152.5
[M+H-H2O]+	197.07149	133.2
[M+HCOO]-	259.07243	164.8
[M+CH3COO]-	273.08808	199.3
[M+Na-2H]-	235.04890	150.0
[M]+	214.07368	142.9
[M]-	214.07478	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe