CID 49862

67465-31-0

Structural Information

Molecular Formula
C15H20ClNO4
SMILES
CCOC(=O)C(CCN)(C1=CC=C(C=C1)Cl)C(=O)OCC
InChI
InChI=1S/C15H20ClNO4/c1-3-20-13(18)15(9-10-17,14(19)21-4-2)11-5-7-12(16)8-6-11/h5-8H,3-4,9-10,17H2,1-2H3
InChIKey
KFZBBKZTSVACQP-UHFFFAOYSA-N
Compound name
diethyl 2-(2-aminoethyl)-2-(4-chlorophenyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1081 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.115376 171.7
[M+Na]+ 336.097318 177.8
[M-H]- 312.100824 174.5
[M+NH4]+ 331.141923 186.8
[M+K]+ 352.071258 174.6
[M+H-H2O]+ 296.105360 166.0
[M+HCOO]- 358.106301 188.0
[M+CH3COO]- 372.121951 205.7
[M+Na-2H]- 334.082766 173.5
[M]+ 313.10755142 177.1
[M]- 313.10864858 177.1
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.