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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.07858 150.0
[M+Na]+ 262.06052 159.9
[M-H]- 238.06402 152.6
[M+NH4]+ 257.10512 168.8
[M+K]+ 278.03446 155.9
[M+H-H2O]+ 222.06856 144.7
[M+HCOO]- 284.06950 162.9
[M+CH3COO]- 298.08515 188.6
[M+Na-2H]- 260.04597 156.8
[M]+ 239.07075 151.8
[M]- 239.07185 151.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.