CID 22219129

289050-73-3

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃

SMILES

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

InChI

InChI=1S/C11H12N2O3/c12-5-7(14)6-13-10(15)8-3-1-2-4-9(8)11(13)16/h1-4,7,14H,5-6,12H2

InChIKey

BTRACUPZTDHEHV-UHFFFAOYSA-N

Compound name

2-(3-amino-2-hydroxypropyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 220.0848 Da
Monoisotopic Mass: -0.1
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]+	221.09208	146.6
[M+Na]+	243.07402	155.0
[M-H]-	219.07752	148.5
[M+NH4]+	238.11862	165.6
[M+K]+	259.04796	151.8
[M+H-H2O]+	203.08206	140.6
[M+HCOO]-	265.08300	167.3
[M+CH3COO]-	279.09865	188.4
[M+Na-2H]-	241.05947	149.3
[M]+	220.08425	145.8
[M]-	220.08535	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe