CID 30633

Brn 0644345

Structural Information

Molecular Formula

C₁₁H₁₃NO₂

SMILES

CC1(C2=CC=CC=C2N(C(=O)O1)C)C

InChI

InChI=1S/C11H13NO2/c1-11(2)8-6-4-5-7-9(8)12(3)10(13)14-11/h4-7H,1-3H3

InChIKey

UKMXBWOKYGDZQA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 191.09464 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]+	192.10192	138.4
[M+Na]+	214.08386	148.6
[M-H]-	190.08736	142.9
[M+NH4]+	209.12846	159.1
[M+K]+	230.05780	147.5
[M+H-H2O]+	174.09190	132.5
[M+HCOO]-	236.09284	157.8
[M+CH3COO]-	250.10849	184.3
[M+Na-2H]-	212.06931	146.8
[M]+	191.09409	139.8
[M]-	191.09519	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe