CID 477142

6-chloro-4,4-diethyl-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₂

SMILES

CCC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)CC

InChI

InChI=1S/C12H14ClNO2/c1-3-12(4-2)9-7-8(13)5-6-10(9)14-11(15)16-12/h5-7H,3-4H2,1-2H3,(H,14,15)

InChIKey

BNXXCRBEXYUZLX-UHFFFAOYSA-N

Compound name

6-chloro-4,4-diethyl-1H-3,1-benzoxazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 239.0713 Da
Monoisotopic Mass: 3.3
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]+	240.078576	150.0
[M+Na]+	262.060518	159.9
[M-H]-	238.064024	152.6
[M+NH4]+	257.105123	168.8
[M+K]+	278.034458	155.9
[M+H-H2O]+	222.068560	144.7
[M+HCOO]-	284.069501	162.9
[M+CH3COO]-	298.085151	188.6
[M+Na-2H]-	260.045966	156.8
[M]+	239.07075142	151.8
[M]-	239.07184858	151.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.