CID 3077974

Brn 4766547

Structural Information

Molecular Formula

C₂₅H₃₃NO₂

SMILES

CCCCCCCCOC1CCC(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3

InChI

InChI=1S/C25H33NO2/c1-2-3-4-5-6-10-19-28-25-18-17-24(27)26(25)20-21-13-15-23(16-14-21)22-11-8-7-9-12-22/h7-9,11-16,25H,2-6,10,17-20H2,1H3

InChIKey

AIIABJVBUUNQSQ-UHFFFAOYSA-N

Compound name

5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 379.25113 Da
Monoisotopic Mass: 6.3
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]+	380.258406	197.4
[M+Na]+	402.240348	201.1
[M-H]-	378.243854	204.2
[M+NH4]+	397.284953	209.2
[M+K]+	418.214288	194.9
[M+H-H2O]+	362.248390	186.9
[M+HCOO]-	424.249331	216.4
[M+CH3COO]-	438.264981	220.4
[M+Na-2H]-	400.225796	194.9
[M]+	379.25058142	199.1
[M]-	379.25167858	199.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe