CID 477122

6-chloro-4-(3-chloropropyl)-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C12H10Cl2F3NO2
SMILES
C1=CC2=C(C=C1Cl)C(OC(=O)N2)(CCCCl)C(F)(F)F
InChI
InChI=1S/C12H10Cl2F3NO2/c13-5-1-4-11(12(15,16)17)8-6-7(14)2-3-9(8)18-10(19)20-11/h2-3,6H,1,4-5H2,(H,18,19)
InChIKey
VBDSRYITUQZPFG-UHFFFAOYSA-N
Compound name
6-chloro-4-(3-chloropropyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.00406 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.01134 162.7
[M+Na]+ 349.99328 173.4
[M-H]- 325.99678 160.7
[M+NH4]+ 345.03788 178.2
[M+K]+ 365.96722 167.3
[M+H-H2O]+ 310.00132 155.6
[M+HCOO]- 372.00226 165.9
[M+CH3COO]- 386.01791 200.9
[M+Na-2H]- 347.97873 167.9
[M]+ 327.00351 161.8
[M]- 327.00461 161.8
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

No patent data available for this compound.