CID 3946

Lobenzarit

Structural Information

Molecular Formula

C₁₄H₁₀ClNO₄

SMILES

C1=CC=C(C(=C1)C(=O)O)NC2=C(C=CC(=C2)Cl)C(=O)O

InChI

InChI=1S/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20)

InChIKey

UGDPYGKWIHHBMB-UHFFFAOYSA-N

Compound name

2-(2-carboxyanilino)-4-chlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 84
References: 5515
Patents: 291.02985 Da
Monoisotopic Mass: 5.1
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]+	292.03713	161.8
[M+Na]+	314.01907	174.8
[M+NH4]+	309.06367	168.4
[M+K]+	329.99301	169.3
[M-H]-	290.02257	164.4
[M+Na-2H]-	312.00452	168.6
[M]+	291.02930	164.4
[M]-	291.03040	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe