CID 111218

6460-81-7

Structural Information

Molecular Formula
C12H13NO5
SMILES
C1=CC=C(C=C1)C(=O)NC(CCC(=O)O)C(=O)O
InChI
InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)
InChIKey
LPJXPACOXRZCCP-UHFFFAOYSA-N
Compound name
2-benzamidopentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

695
Patents

251.07938 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08666 155.6
[M+Na]+ 274.06860 162.8
[M+NH4]+ 269.11320 159.7
[M+K]+ 290.04254 160.8
[M-H]- 250.07210 153.7
[M+Na-2H]- 272.05405 157.8
[M]+ 251.07883 155.4
[M]- 251.07993 155.4
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