CID 477113

6-chloro-4-[chloro(difluoro)methyl]-4-(2-phenylethynyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C17H9Cl2F2NO2
SMILES
C1=CC=C(C=C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)Cl
InChI
InChI=1S/C17H9Cl2F2NO2/c18-12-6-7-14-13(10-12)16(17(19,20)21,24-15(23)22-14)9-8-11-4-2-1-3-5-11/h1-7,10H,(H,22,23)
InChIKey
BQFHOKSTYVECBF-UHFFFAOYSA-N
Compound name
6-chloro-4-[chloro(difluoro)methyl]-4-(2-phenylethynyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

366.99783 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.00511 178.2
[M+Na]+ 389.98705 191.6
[M-H]- 365.99055 178.3
[M+NH4]+ 385.03165 190.0
[M+K]+ 405.96099 180.7
[M+H-H2O]+ 349.99509 164.3
[M+HCOO]- 411.99603 178.4
[M+CH3COO]- 426.01168 186.1
[M+Na-2H]- 387.97250 181.9
[M]+ 366.99728 171.9
[M]- 366.99838 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe