CID 3077941

136410-10-1

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₅

SMILES

CCCCOC1CCC(=O)N1C(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C15H18N2O5/c1-2-3-10-22-14-9-8-13(18)16(14)15(19)11-4-6-12(7-5-11)17(20)21/h4-7,14H,2-3,8-10H2,1H3

InChIKey

AOXAHNRBOUJRAB-UHFFFAOYSA-N

Compound name

5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 306.12158 Da
Monoisotopic Mass: 2.3
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]+	307.128856	170.6
[M+Na]+	329.110798	175.6
[M-H]-	305.114304	175.8
[M+NH4]+	324.155403	184.7
[M+K]+	345.084738	169.3
[M+H-H2O]+	289.118840	167.2
[M+HCOO]-	351.119781	192.2
[M+CH3COO]-	365.135431	197.5
[M+Na-2H]-	327.096246	172.4
[M]+	306.12103142	170.2
[M]-	306.12212858	170.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe