CID 13387

1-methyl-2-pyrrolidinone

Structural Information

Molecular Formula

SMILES

CN1CCCC1=O

InChI

InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

InChIKey

SECXISVLQFMRJM-UHFFFAOYSA-N

Compound name

1-methylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 601
References: 141714
Patents: 99.06841 Da
Monoisotopic Mass: -0.5
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]+	100.07569	117.6
[M+Na]+	122.05763	125.7
[M-H]-	98.061134	119.8
[M+NH4]+	117.10223	141.4
[M+K]+	138.03157	125.5
[M+H-H2O]+	82.065670	112.2
[M+HCOO]-	144.06661	140.4
[M+CH3COO]-	158.08226	165.0
[M+Na-2H]-	120.04308	122.9
[M]+	99.067861	115.4
[M]-	99.068959	115.4

Literature stripe

literature stripe

Patent stripe

patents stripe