CID 197264

116337-83-8

Structural Information

Molecular Formula

C₁₆H₁₉NO₃

SMILES

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

InChI

InChI=1S/C16H19NO3/c1-6-10(2)14(18)11-7-8-12-13(9-11)20-16(3,4)15(19)17(12)5/h7-9H,2,6H2,1,3-5H3

InChIKey

XLZPUZPNBBONQU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 273.1365 Da
Monoisotopic Mass: 2.7
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]+	274.143776	160.4
[M+Na]+	296.125718	169.3
[M-H]-	272.129224	164.5
[M+NH4]+	291.170323	177.6
[M+K]+	312.099658	167.4
[M+H-H2O]+	256.133760	154.2
[M+HCOO]-	318.134701	176.6
[M+CH3COO]-	332.150351	203.0
[M+Na-2H]-	294.111166	163.4
[M]+	273.13595142	162.9
[M]-	273.13704858	162.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.