CID 56973687

N-benzyl-3,3'-iminodipropionic acid

Structural Information

Molecular Formula
C13H17NO4
SMILES
C1=CC=C(C=C1)CN(CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C13H17NO4/c15-12(16)6-8-14(9-7-13(17)18)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)(H,17,18)
InChIKey
KSTIKMRBVZTNLX-UHFFFAOYSA-N
Compound name
3-[benzyl(2-carboxyethyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

251.11575 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 157.6
[M+Na]+ 274.104968 161.5
[M-H]- 250.108474 159.1
[M+NH4]+ 269.149573 173.0
[M+K]+ 290.078908 160.1
[M+H-H2O]+ 234.113010 150.5
[M+HCOO]- 296.113951 178.6
[M+CH3COO]- 310.129601 194.8
[M+Na-2H]- 272.090416 159.7
[M]+ 251.11520142 158.7
[M]- 251.11629858 158.7
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