CID 78185

4443-26-9

Structural Information

Molecular Formula

C₁₄H₁₅NO₄

SMILES

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

InChI

InChI=1S/C14H15NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,6-7H,1-2,5,8-9H2,(H,16,17)

InChIKey

QJDSLDWVMCWWCO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 282
Patents: 261.1001 Da
Monoisotopic Mass: 2.1
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]+	262.10738	159.3
[M+Na]+	284.08932	169.4
[M+NH4]+	279.13392	165.2
[M+K]+	300.06326	166.0
[M-H]-	260.09282	158.4
[M+Na-2H]-	282.07477	161.2
[M]+	261.09955	160.1
[M]-	261.10065	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe