CID 291803

4404-90-4

Structural Information

Molecular Formula

C₁₆H₁₂N₂O₆

SMILES

C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O

InChI

InChI=1S/C16H12N2O6/c19-13(9-5-1-3-7-11(9)15(21)22)17-18-14(20)10-6-2-4-8-12(10)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)

InChIKey

HEKGZWWZBBQCOB-UHFFFAOYSA-N

Compound name

2-[[(2-carboxybenzoyl)amino]carbamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 328.06955 Da
Monoisotopic Mass: 1.4
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]+	329.07683	171.2
[M+Na]+	351.05877	175.4
[M-H]-	327.06227	175.3
[M+NH4]+	346.10337	182.0
[M+K]+	367.03271	173.4
[M+H-H2O]+	311.06681	163.0
[M+HCOO]-	373.06775	191.8
[M+CH3COO]-	387.08340	207.6
[M+Na-2H]-	349.04422	172.2
[M]+	328.06900	169.6
[M]-	328.07010	169.6

Literature stripe

literature stripe

Patent stripe

patents stripe