CID 485947

Chembl17010

Structural Information

Molecular Formula
C12H7Cl2F4NO3
SMILES
C1=CC2=C(C=C1F)C(OC(=O)N2)(C(F)(F)F)OCC=C(Cl)Cl
InChI
InChI=1S/C12H7Cl2F4NO3/c13-9(14)3-4-21-11(12(16,17)18)7-5-6(15)1-2-8(7)19-10(20)22-11/h1-3,5H,4H2,(H,19,20)
InChIKey
QOXGBQKRBAJTJH-UHFFFAOYSA-N
Compound name
4-(3,3-dichloroprop-2-enoxy)-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.9739 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.98118 165.3
[M+Na]+ 381.96312 176.2
[M-H]- 357.96662 162.3
[M+NH4]+ 377.00772 179.4
[M+K]+ 397.93706 170.2
[M+H-H2O]+ 341.97116 157.7
[M+HCOO]- 403.97210 167.1
[M+CH3COO]- 417.98775 205.2
[M+Na-2H]- 379.94857 169.4
[M]+ 358.97335 163.7
[M]- 358.97445 163.7
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.