CID 4547910

54395-36-7

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄

SMILES

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

InChI

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

InChIKey

OLOUZLFUNQCQEA-UHFFFAOYSA-N

Compound name

2-butyl-4-nitroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 248.07971 Da
Monoisotopic Mass: 2.0
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]+	249.086986	153.1
[M+Na]+	271.068928	161.9
[M-H]-	247.072434	157.0
[M+NH4]+	266.113533	171.5
[M+K]+	287.042868	154.9
[M+H-H2O]+	231.076970	151.5
[M+HCOO]-	293.077911	176.3
[M+CH3COO]-	307.093561	188.9
[M+Na-2H]-	269.054376	158.5
[M]+	248.07916142	154.3
[M]-	248.08025858	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe