CID 197263

116337-82-7

Structural Information

Molecular Formula

C₁₅H₁₇NO₃

SMILES

CCC(=C)C(=O)C1=CC2=C(C=C1)N(C(=O)C(O2)C)C

InChI

InChI=1S/C15H17NO3/c1-5-9(2)14(17)11-6-7-12-13(8-11)19-10(3)15(18)16(12)4/h6-8,10H,2,5H2,1,3-4H3

InChIKey

KSQWAFPOZRQKCX-UHFFFAOYSA-N

Compound name

2,4-dimethyl-7-(2-methylidenebutanoyl)-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 259.12085 Da
Monoisotopic Mass: 2.5
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]+	260.128126	157.8
[M+Na]+	282.110068	166.0
[M-H]-	258.113574	161.7
[M+NH4]+	277.154673	173.4
[M+K]+	298.084008	164.0
[M+H-H2O]+	242.118110	150.9
[M+HCOO]-	304.119051	174.3
[M+CH3COO]-	318.134701	200.5
[M+Na-2H]-	280.095516	159.9
[M]+	259.12030142	159.4
[M]-	259.12139858	159.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.