CID 299984

2-phenylamino-malonic acid diethyl ester

Structural Information

Molecular Formula
C13H17NO4
SMILES
CCOC(=O)C(C(=O)OCC)NC1=CC=CC=C1
InChI
InChI=1S/C13H17NO4/c1-3-17-12(15)11(13(16)18-4-2)14-10-8-6-5-7-9-10/h5-9,11,14H,3-4H2,1-2H3
InChIKey
RUEYBBPBTGHLNO-UHFFFAOYSA-N
Compound name
diethyl 2-anilinopropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

251.11575 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 157.7
[M+Na]+ 274.104968 162.2
[M-H]- 250.108474 160.7
[M+NH4]+ 269.149573 174.1
[M+K]+ 290.078908 161.8
[M+H-H2O]+ 234.113010 150.5
[M+HCOO]- 296.113951 180.3
[M+CH3COO]- 310.129601 195.9
[M+Na-2H]- 272.090416 160.4
[M]+ 251.11520142 160.6
[M]- 251.11629858 160.6
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