CID 2467

Buflomedil

Structural Information

Molecular Formula

C₁₇H₂₅NO₄

SMILES

COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC

InChI

InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3

InChIKey

OWYLAEYXIQKAOL-UHFFFAOYSA-N

Compound name

4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 343
References: 3596
Patents: 307.17834 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]+	308.18562	173.2
[M+Na]+	330.16756	178.7
[M-H]-	306.17106	178.0
[M+NH4]+	325.21216	188.5
[M+K]+	346.14150	176.8
[M+H-H2O]+	290.17560	165.1
[M+HCOO]-	352.17654	193.1
[M+CH3COO]-	366.19219	205.8
[M+Na-2H]-	328.15301	172.1
[M]+	307.17779	177.3
[M]-	307.17889	177.3

Literature stripe

literature stripe

Patent stripe

patents stripe