CID 485950

Chembl17662

Structural Information

Molecular Formula
C12H6Cl2F5NO3
SMILES
C1=CC(=C(C2=C1NC(=O)OC2(C(F)(F)F)OCC=C(Cl)Cl)F)F
InChI
InChI=1S/C12H6Cl2F5NO3/c13-7(14)3-4-22-11(12(17,18)19)8-6(20-10(21)23-11)2-1-5(15)9(8)16/h1-3H,4H2,(H,20,21)
InChIKey
UOURISDXFPIMMV-UHFFFAOYSA-N
Compound name
4-(3,3-dichloroprop-2-enoxy)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.96448 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.97176 167.3
[M+Na]+ 399.95370 179.2
[M-H]- 375.95720 163.4
[M+NH4]+ 394.99830 180.9
[M+K]+ 415.92764 172.8
[M+H-H2O]+ 359.96174 159.1
[M+HCOO]- 421.96268 168.1
[M+CH3COO]- 435.97833 209.2
[M+Na-2H]- 397.93915 170.2
[M]+ 376.96393 164.9
[M]- 376.96503 164.9
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.