CID 17860915

1-acetylpyrrolidine-2-carbonitrile

Structural Information

Molecular Formula

C₇H₁₀N₂O

SMILES

CC(=O)N1CCCC1C#N

InChI

InChI=1S/C7H10N2O/c1-6(10)9-4-2-3-7(9)5-8/h7H,2-4H2,1H3

InChIKey

ZHUTVLURGLOKMO-UHFFFAOYSA-N

Compound name

1-acetylpyrrolidine-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 243
Patents: 138.07932 Da
Monoisotopic Mass: 0.0
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]+	139.086596	127.7
[M+Na]+	161.068538	136.8
[M-H]-	137.072044	129.5
[M+NH4]+	156.113143	147.6
[M+K]+	177.042478	135.2
[M+H-H2O]+	121.076580	115.1
[M+HCOO]-	183.077521	145.5
[M+CH3COO]-	197.093171	185.6
[M+Na-2H]-	159.053986	130.9
[M]+	138.07877142	120.8
[M]-	138.07986858	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe