CID 16641382

3-{n-[(3,4-dimethoxyphenyl)ethyl]carbamoyl}propanoic acid

Structural Information

Molecular Formula
C14H19NO5
SMILES
CC(C1=CC(=C(C=C1)OC)OC)NC(=O)CCC(=O)O
InChI
InChI=1S/C14H19NO5/c1-9(15-13(16)6-7-14(17)18)10-4-5-11(19-2)12(8-10)20-3/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKey
COJJBSHQGLJROJ-UHFFFAOYSA-N
Compound name
4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1263 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.13358 163.8
[M+Na]+ 304.11552 169.0
[M-H]- 280.11902 165.9
[M+NH4]+ 299.16012 178.6
[M+K]+ 320.08946 168.3
[M+H-H2O]+ 264.12356 156.9
[M+HCOO]- 326.12450 184.7
[M+CH3COO]- 340.14015 201.8
[M+Na-2H]- 302.10097 164.2
[M]+ 281.12575 167.4
[M]- 281.12685 167.4
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.