CID 60832483

1231217-68-7

Structural Information

Molecular Formula
C13H15NO7
SMILES
COC1=CC(=C(C=C1)C(=O)NC(CCC(=O)O)C(=O)O)O
InChI
InChI=1S/C13H15NO7/c1-21-7-2-3-8(10(15)6-7)12(18)14-9(13(19)20)4-5-11(16)17/h2-3,6,9,15H,4-5H2,1H3,(H,14,18)(H,16,17)(H,19,20)
InChIKey
OTKKRLOZKWVHNC-UHFFFAOYSA-N
Compound name
2-[(2-hydroxy-4-methoxybenzoyl)amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.08484 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.09212 163.2
[M+Na]+ 320.07406 167.6
[M-H]- 296.07756 162.6
[M+NH4]+ 315.11866 175.4
[M+K]+ 336.04800 166.8
[M+H-H2O]+ 280.08210 156.5
[M+HCOO]- 342.08304 180.9
[M+CH3COO]- 356.09869 199.2
[M+Na-2H]- 318.05951 162.2
[M]+ 297.08429 164.3
[M]- 297.08539 164.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.