CID 183808

4-(pyrrolidin-1-yl)-1-(4-hydroxy-2,6-dimethoxyphenyl)butan-1-one hydrochloride (p-desmethyl-buflomedil hydrochloride)

Structural Information

Molecular Formula
C16H23NO4
SMILES
COC1=CC(=CC(=C1C(=O)CCCN2CCCC2)OC)O
InChI
InChI=1S/C16H23NO4/c1-20-14-10-12(18)11-15(21-2)16(14)13(19)6-5-9-17-7-3-4-8-17/h10-11,18H,3-9H2,1-2H3
InChIKey
BJXQAMLBAONSIX-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-2,6-dimethoxyphenyl)-4-pyrrolidin-1-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

293.16272 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.17000 169.1
[M+Na]+ 316.15194 174.6
[M-H]- 292.15544 172.7
[M+NH4]+ 311.19654 184.2
[M+K]+ 332.12588 172.0
[M+H-H2O]+ 276.15998 161.4
[M+HCOO]- 338.16092 187.9
[M+CH3COO]- 352.17657 200.4
[M+Na-2H]- 314.13739 168.0
[M]+ 293.16217 171.0
[M]- 293.16327 171.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe