CID 468714

Chembl343250

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

CCCNC1=NC2=CC=CC(=C2C(=O)O1)C

InChI

InChI=1S/C12H14N2O2/c1-3-7-13-12-14-9-6-4-5-8(2)10(9)11(15)16-12/h4-6H,3,7H2,1-2H3,(H,13,14)

InChIKey

NBMSYESECRHKNY-UHFFFAOYSA-N

Compound name

5-methyl-2-(propylamino)-3,1-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 218.10553 Da
Monoisotopic Mass: 2.4
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]+	219.112806	146.8
[M+Na]+	241.094748	156.7
[M-H]-	217.098254	151.3
[M+NH4]+	236.139353	164.1
[M+K]+	257.068688	154.4
[M+H-H2O]+	201.102790	139.5
[M+HCOO]-	263.103731	169.7
[M+CH3COO]-	277.119381	192.1
[M+Na-2H]-	239.080196	155.7
[M]+	218.10498142	150.3
[M]-	218.10607858	150.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.