CID 173804

4-amino-d,l-benzylsuccinic acid

Structural Information

Molecular Formula
C11H13NO4
SMILES
C1=CC(=CC=C1CC(CC(=O)O)C(=O)O)N
InChI
InChI=1S/C11H13NO4/c12-9-3-1-7(2-4-9)5-8(11(15)16)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)(H,15,16)
InChIKey
HWEYHPQQWPDLAY-UHFFFAOYSA-N
Compound name
2-[(4-aminophenyl)methyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

16
Patents

223.08446 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 149.3
[M+Na]+ 246.07368 157.6
[M+NH4]+ 241.11828 154.4
[M+K]+ 262.04762 154.9
[M-H]- 222.07718 148.4
[M+Na-2H]- 244.05913 152.0
[M]+ 223.08391 149.6
[M]- 223.08501 149.6
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