CID 3008093

Oprea1_427201

Structural Information

Molecular Formula

C₁₂H₁₅NO₄

SMILES

CCCC1C(=O)N(C2=C(O1)C=CC(=C2)OC)O

InChI

InChI=1S/C12H15NO4/c1-3-4-11-12(14)13(15)9-7-8(16-2)5-6-10(9)17-11/h5-7,11,15H,3-4H2,1-2H3

InChIKey

DMHSQXOTVSKVIG-UHFFFAOYSA-N

Compound name

4-hydroxy-6-methoxy-2-propyl-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 237.10011 Da
Monoisotopic Mass: 1.8
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]+	238.107386	150.9
[M+Na]+	260.089328	159.8
[M-H]-	236.092834	153.7
[M+NH4]+	255.133933	167.0
[M+K]+	276.063268	158.4
[M+H-H2O]+	220.097370	144.1
[M+HCOO]-	282.098311	168.7
[M+CH3COO]-	296.113961	190.9
[M+Na-2H]-	258.074776	156.4
[M]+	237.09956142	153.8
[M]-	237.10065858	153.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.