CID 102808

19506-89-9

Structural Information

Molecular Formula

C₁₄H₁₅NO₄

SMILES

CC(C)CC(C(=O)O)N1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C14H15NO4/c1-8(2)7-11(14(18)19)15-12(16)9-5-3-4-6-10(9)13(15)17/h3-6,8,11H,7H2,1-2H3,(H,18,19)

InChIKey

RMOSZIHTPMEZAP-UHFFFAOYSA-N

Compound name

2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 145
Patents: 261.1001 Da
Monoisotopic Mass: 2.2
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	157.6
[M+Na]+	284.08932	165.1
[M-H]-	260.09282	159.6
[M+NH4]+	279.13392	175.1
[M+K]+	300.06326	162.6
[M+H-H2O]+	244.09736	151.7
[M+HCOO]-	306.09830	175.2
[M+CH3COO]-	320.11395	196.2
[M+Na-2H]-	282.07477	157.0
[M]+	261.09955	159.0
[M]-	261.10065	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe