CID 11564779

35517-18-1

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCN

InChI

InChI=1S/C12H14N2O2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8,13H2

InChIKey

GZCFMVCWRGPDLV-UHFFFAOYSA-N

Compound name

2-(4-aminobutyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 218.10553 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]+	219.112806	147.6
[M+Na]+	241.094748	156.4
[M-H]-	217.098254	150.5
[M+NH4]+	236.139353	167.5
[M+K]+	257.068688	152.6
[M+H-H2O]+	201.102790	141.1
[M+HCOO]-	263.103731	170.3
[M+CH3COO]-	277.119381	190.8
[M+Na-2H]-	239.080196	151.2
[M]+	218.10498142	148.1
[M]-	218.10607858	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe