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]+ 282.17000 166.9
[M+Na]+ 304.15194 171.7
[M-H]- 280.15544 168.7
[M+NH4]+ 299.19654 181.9
[M+K]+ 320.12588 170.1
[M+H-H2O]+ 264.15998 159.8
[M+HCOO]- 326.16092 188.0
[M+CH3COO]- 340.17657 203.2
[M+Na-2H]- 302.13739 167.9
[M]+ 281.16217 170.9
[M]- 281.16327 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.