CID 81644

N-propargylphthalimide

Structural Information

Molecular Formula

C₁₁H₇NO₂

SMILES

C#CCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C11H7NO2/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h1,3-6H,7H2

InChIKey

PAZCLCHJOWLTGA-UHFFFAOYSA-N

Compound name

2-prop-2-ynylisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 448
Patents: 185.04768 Da
Monoisotopic Mass: 1.4
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]+	186.05496	138.9
[M+Na]+	208.03690	151.8
[M-H]-	184.04040	140.8
[M+NH4]+	203.08150	158.2
[M+K]+	224.01084	145.6
[M+H-H2O]+	168.04494	126.9
[M+HCOO]-	230.04588	155.8
[M+CH3COO]-	244.06153	189.9
[M+Na-2H]-	206.02235	142.6
[M]+	185.04713	134.5
[M]-	185.04823	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe