CID 5206027

2-((2-(3,4-dimethoxy-phenyl)-ethylamino)-methyl)-butyric acid

Structural Information

Molecular Formula
C15H23NO4
SMILES
CCC(CNCCC1=CC(=C(C=C1)OC)OC)C(=O)O
InChI
InChI=1S/C15H23NO4/c1-4-12(15(17)18)10-16-8-7-11-5-6-13(19-2)14(9-11)20-3/h5-6,9,12,16H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKey
UZQOCFIVJRNSLM-UHFFFAOYSA-N
Compound name
2-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.16272 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.169996 166.9
[M+Na]+ 304.151938 171.7
[M-H]- 280.155444 168.7
[M+NH4]+ 299.196543 181.9
[M+K]+ 320.125878 170.1
[M+H-H2O]+ 264.159980 159.8
[M+HCOO]- 326.160921 188.0
[M+CH3COO]- 340.176571 203.2
[M+Na-2H]- 302.137386 167.9
[M]+ 281.16217142 170.9
[M]- 281.16326858 170.9
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

No patent data available for this compound.