CID 3087786

Brn 4315696

Structural Information

Molecular Formula

C₁₃H₁₅NO₃

SMILES

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

InChI

InChI=1S/C13H15NO3/c1-8(15)9-5-6-10-11(7-9)17-13(2,3)12(16)14(10)4/h5-7H,1-4H3

InChIKey

CTIBYWYNVICJDZ-UHFFFAOYSA-N

Compound name

7-acetyl-2,2,4-trimethyl-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 233.1052 Da
Monoisotopic Mass: 1.3
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]+	234.11248	148.5
[M+Na]+	256.09442	158.6
[M-H]-	232.09792	153.1
[M+NH4]+	251.13902	167.5
[M+K]+	272.06836	157.5
[M+H-H2O]+	216.10246	142.6
[M+HCOO]-	278.10340	166.5
[M+CH3COO]-	292.11905	193.8
[M+Na-2H]-	254.07987	154.2
[M]+	233.10465	151.2
[M]-	233.10575	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe