CID 303582

15728-06-0

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₆

SMILES

C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)CCCCCC(=O)O

InChI

InChI=1S/C14H14N2O6/c17-11(18)7-2-1-3-8-15-13(19)9-5-4-6-10(16(21)22)12(9)14(15)20/h4-6H,1-3,7-8H2,(H,17,18)

InChIKey

RDDDCNAVGLYHTA-UHFFFAOYSA-N

Compound name

6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 306.08517 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]+	307.092446	166.4
[M+Na]+	329.074388	173.3
[M-H]-	305.077894	168.5
[M+NH4]+	324.118993	181.2
[M+K]+	345.048328	166.1
[M+H-H2O]+	289.082430	164.5
[M+HCOO]-	351.083371	186.9
[M+CH3COO]-	365.099021	196.5
[M+Na-2H]-	327.059836	169.8
[M]+	306.08462142	167.8
[M]-	306.08571858	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe