CID 93297

54395-37-8

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄

SMILES

CCCCN1C(=O)C2=C(C1=O)C=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H12N2O4/c1-2-3-6-13-11(15)9-5-4-8(14(17)18)7-10(9)12(13)16/h4-5,7H,2-3,6H2,1H3

InChIKey

LSVBBJVITBGNFC-UHFFFAOYSA-N

Compound name

2-butyl-5-nitroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 70
Patents: 248.07971 Da
Monoisotopic Mass: 2.6
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]+	249.08699	153.1
[M+Na]+	271.06893	161.9
[M-H]-	247.07243	157.0
[M+NH4]+	266.11353	171.5
[M+K]+	287.04287	154.9
[M+H-H2O]+	231.07697	151.5
[M+HCOO]-	293.07791	176.3
[M+CH3COO]-	307.09356	188.9
[M+Na-2H]-	269.05438	158.5
[M]+	248.07916	154.3
[M]-	248.08026	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe