CID 135431475

87578-89-0

Structural Information

Molecular Formula

C₂₁H₁₆N₂O₄

SMILES

C1=CC=C(C(=C1)C=NC2=C(C=C(C=C2)C(=O)O)N=CC3=CC=CC=C3O)O

InChI

InChI=1S/C21H16N2O4/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25/h1-13,24-25H,(H,26,27)

InChIKey

QTBDMPNGRTYCTK-UHFFFAOYSA-N

Compound name

3,4-bis[(2-hydroxyphenyl)methylideneamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 360.111 Da
Monoisotopic Mass: 3.3
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]+	361.11828	183.8
[M+Na]+	383.10022	190.2
[M-H]-	359.10372	192.6
[M+NH4]+	378.14482	194.6
[M+K]+	399.07416	184.9
[M+H-H2O]+	343.10826	174.0
[M+HCOO]-	405.10920	207.9
[M+CH3COO]-	419.12485	217.4
[M+Na-2H]-	381.08567	187.1
[M]+	360.11045	183.7
[M]-	360.11155	183.7

Literature stripe

literature stripe

Patent stripe

patents stripe