CID 21714

5555-22-6

Structural Information

Molecular Formula
C11H13NO4
SMILES
C1=CC=C(C=C1)CNC(CC(=O)O)C(=O)O
InChI
InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)
InChIKey
RKSKSWSMXZYPFW-UHFFFAOYSA-N
Compound name
2-(benzylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

324
Patents

223.08446 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 148.8
[M+Na]+ 246.07368 153.1
[M-H]- 222.07718 149.2
[M+NH4]+ 241.11828 164.6
[M+K]+ 262.04762 151.3
[M+H-H2O]+ 206.08172 142.3
[M+HCOO]- 268.08266 168.9
[M+CH3COO]- 282.09831 186.4
[M+Na-2H]- 244.05913 151.5
[M]+ 223.08391 147.3
[M]- 223.08501 147.3
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