CID 485940

Chembl280231

Structural Information

Molecular Formula
C12H7Cl3F3NO3
SMILES
C1=CC2=C(C=C1Cl)C(OC(=O)N2)(C(F)(F)F)OCC=C(Cl)Cl
InChI
InChI=1S/C12H7Cl3F3NO3/c13-6-1-2-8-7(5-6)11(12(16,17)18,22-10(20)19-8)21-4-3-9(14)15/h1-3,5H,4H2,(H,19,20)
InChIKey
ZJWZAYHLKXPOMQ-UHFFFAOYSA-N
Compound name
6-chloro-4-(3,3-dichloroprop-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.94437 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.95165 166.4
[M+Na]+ 397.93359 176.9
[M-H]- 373.93709 163.7
[M+NH4]+ 392.97819 179.9
[M+K]+ 413.90753 170.8
[M+H-H2O]+ 357.94163 160.4
[M+HCOO]- 419.94257 164.1
[M+CH3COO]- 433.95822 207.3
[M+Na-2H]- 395.91904 170.0
[M]+ 374.94382 166.1
[M]- 374.94492 166.1
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.