CID 46785856

858512-76-2

Structural Information

Molecular Formula

C₁₄H₁₃N₃O₂

SMILES

CC1=NC=CN1CCN2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C14H13N3O2/c1-10-15-6-7-16(10)8-9-17-13(18)11-4-2-3-5-12(11)14(17)19/h2-7H,8-9H2,1H3

InChIKey

YJKVPVDNBHRYDZ-UHFFFAOYSA-N

Compound name

2-[2-(2-methylimidazol-1-yl)ethyl]isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 255.10077 Da
Monoisotopic Mass: 1.0
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]+	256.108046	157.7
[M+Na]+	278.089988	168.5
[M-H]-	254.093494	162.4
[M+NH4]+	273.134593	175.5
[M+K]+	294.063928	164.1
[M+H-H2O]+	238.098030	149.5
[M+HCOO]-	300.098971	178.8
[M+CH3COO]-	314.114621	170.4
[M+Na-2H]-	276.075436	159.1
[M]+	255.10022142	160.3
[M]-	255.10131858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe