CID 893385

83846-87-1

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₄

SMILES

CCC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)CC

InChI

InChI=1S/C13H16N2O4/c1-3-11(16)14-9-5-8(13(18)19)6-10(7-9)15-12(17)4-2/h5-7H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)

InChIKey

DWFNEOGXOLFRRK-UHFFFAOYSA-N

Compound name

3,5-bis(propanoylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 264.111 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	265.118276	159.8
[M+Na]+	287.100218	165.0
[M-H]-	263.103724	162.1
[M+NH4]+	282.144823	175.0
[M+K]+	303.074158	163.3
[M+H-H2O]+	247.108260	152.9
[M+HCOO]-	309.109201	182.0
[M+CH3COO]-	323.124851	200.5
[M+Na-2H]-	285.085666	160.9
[M]+	264.11045142	160.0
[M]-	264.11154858	160.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.