CID 29205

18672-13-4

Structural Information

Molecular Formula

C₁₄H₁₃N₃O₂

SMILES

C1N(C(=O)C2=C(O1)C=CC(=C2)N)C3=CC=C(C=C3)N

InChI

InChI=1S/C14H13N3O2/c15-9-1-4-11(5-2-9)17-8-19-13-6-3-10(16)7-12(13)14(17)18/h1-7H,8,15-16H2

InChIKey

MYCCIRTWWFFNLD-UHFFFAOYSA-N

Compound name

6-amino-3-(4-aminophenyl)-2H-1,3-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.10077 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]+	256.108046	157.6
[M+Na]+	278.089988	166.1
[M-H]-	254.093494	164.1
[M+NH4]+	273.134593	172.0
[M+K]+	294.063928	162.4
[M+H-H2O]+	238.098030	149.0
[M+HCOO]-	300.098971	178.0
[M+CH3COO]-	314.114621	169.3
[M+Na-2H]-	276.075436	163.5
[M]+	255.10022142	154.3
[M]-	255.10131858	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.