CID 81354

6938-07-4

Structural Information

Molecular Formula
C17H25NO4
SMILES
CCOC(=O)CCN(CCC(=O)OCC)CC1=CC=CC=C1
InChI
InChI=1S/C17H25NO4/c1-3-21-16(19)10-12-18(13-11-17(20)22-4-2)14-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3
InChIKey
RWQXNROEHRGDNP-UHFFFAOYSA-N
Compound name
ethyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

307.17834 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.185616 176.1
[M+Na]+ 330.167558 179.2
[M-H]- 306.171064 179.7
[M+NH4]+ 325.212163 190.8
[M+K]+ 346.141498 178.7
[M+H-H2O]+ 290.175600 167.8
[M+HCOO]- 352.176541 198.8
[M+CH3COO]- 366.192191 210.4
[M+Na-2H]- 328.153006 177.0
[M]+ 307.17779142 182.3
[M]- 307.17888858 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe