CID 5235503

Diethyl benzyliminodiacetate

Structural Information

Molecular Formula
C15H21NO4
SMILES
CCOC(=O)CN(CC1=CC=CC=C1)CC(=O)OCC
InChI
InChI=1S/C15H21NO4/c1-3-19-14(17)11-16(12-15(18)20-4-2)10-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKey
HIZZJSBSOJLOQQ-UHFFFAOYSA-N
Compound name
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

279.14706 Da
Monoisotopic Mass

2.3
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