CID 2769500

1-(3-isocyanopropyl)-2-pyrrolidinone

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

[C-]#[N+]CCCN1CCCC1=O

InChI

InChI=1S/C8H12N2O/c1-9-5-3-7-10-6-2-4-8(10)11/h2-7H2

InChIKey

WJSKUGILKGOSGT-UHFFFAOYSA-N

Compound name

1-(3-isocyanopropyl)pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 152.09496 Da
Monoisotopic Mass: -0.2
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]+	153.10224	136.4
[M+Na]+	175.08418	144.8
[M-H]-	151.08768	136.6
[M+NH4]+	170.12878	154.8
[M+K]+	191.05812	137.6
[M+H-H2O]+	135.09222	128.0
[M+HCOO]-	197.09316	153.8
[M+CH3COO]-	211.10881	179.5
[M+Na-2H]-	173.06963	141.0
[M]+	152.09441	126.9
[M]-	152.09551	126.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe