CID 65204

30378-58-6

Structural Information

Molecular Formula

C₂₀H₁₄N₂O₃

SMILES

C1=CC=C(C(=C1)C2=C3C=CC(=N)C=C3OC4=C2C=CC(=C4)N)C(=O)O

InChI

InChI=1S/C20H14N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,22H2,(H,23,24)

InChIKey

UPZKDDJKJWYWHQ-UHFFFAOYSA-N

Compound name

2-(3-amino-6-iminoxanthen-9-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 80
References: 8047
Patents: 330.10043 Da
Monoisotopic Mass: 2.2
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]+	331.107706	175.5
[M+Na]+	353.089648	184.6
[M-H]-	329.093154	183.7
[M+NH4]+	348.134253	188.5
[M+K]+	369.063588	179.7
[M+H-H2O]+	313.097690	166.8
[M+HCOO]-	375.098631	195.9
[M+CH3COO]-	389.114281	186.5
[M+Na-2H]-	351.075096	182.0
[M]+	330.09988142	174.9
[M]-	330.10097858	174.9

Literature stripe

literature stripe

Patent stripe

patents stripe