CID 4992564

69705-72-2

Structural Information

Molecular Formula

C₁₄H₁₉NO₄

SMILES

CC(C)CC(C(=O)O)N1C(=O)C2CC=CCC2C1=O

InChI

InChI=1S/C14H19NO4/c1-8(2)7-11(14(18)19)15-12(16)9-5-3-4-6-10(9)13(15)17/h3-4,8-11H,5-7H2,1-2H3,(H,18,19)

InChIKey

WOYPYWBRVFMWEQ-UHFFFAOYSA-N

Compound name

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 265.1314 Da
Monoisotopic Mass: 1.7
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]+	266.138676	160.6
[M+Na]+	288.120618	166.1
[M-H]-	264.124124	161.8
[M+NH4]+	283.165223	177.8
[M+K]+	304.094558	163.9
[M+H-H2O]+	248.128660	154.9
[M+HCOO]-	310.129601	175.2
[M+CH3COO]-	324.145251	197.0
[M+Na-2H]-	286.106066	158.1
[M]+	265.13085142	159.1
[M]-	265.13194858	159.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.