CID 69926

793-19-1

Structural Information

Molecular Formula
C15H21NO4
SMILES
COC(=O)CCN(CCC(=O)OC)CC1=CC=CC=C1
InChI
InChI=1S/C15H21NO4/c1-19-14(17)8-10-16(11-9-15(18)20-2)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKey
KPRYGTMLHJYBFC-UHFFFAOYSA-N
Compound name
methyl 3-[benzyl-(3-methoxy-3-oxopropyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

279.14706 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 166.7
[M+Na]+ 302.13628 170.8
[M-H]- 278.13978 170.7
[M+NH4]+ 297.18088 182.6
[M+K]+ 318.11022 170.7
[M+H-H2O]+ 262.14432 158.8
[M+HCOO]- 324.14526 190.1
[M+CH3COO]- 338.16091 204.4
[M+Na-2H]- 300.12173 168.8
[M]+ 279.14651 172.2
[M]- 279.14761 172.2
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