CID 485944

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

Structural Information

Molecular Formula
C12H6ClF8NO3
SMILES
C1=CC2=C(C=C1Cl)C(OC(=O)N2)(C(F)(F)F)OCC(C(F)(F)F)(F)F
InChI
InChI=1S/C12H6ClF8NO3/c13-5-1-2-7-6(3-5)10(12(19,20)21,25-8(23)22-7)24-4-9(14,15)11(16,17)18/h1-3H,4H2,(H,22,23)
InChIKey
VXSOWHRXFQLLFA-UHFFFAOYSA-N
Compound name
6-chloro-4-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.99084 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.99812 176.3
[M+Na]+ 421.98006 187.8
[M-H]- 397.98356 169.2
[M+NH4]+ 417.02466 188.1
[M+K]+ 437.95400 182.5
[M+H-H2O]+ 381.98810 165.1
[M+HCOO]- 443.98904 176.2
[M+CH3COO]- 458.00469 213.3
[M+Na-2H]- 419.96551 181.7
[M]+ 398.99029 168.2
[M]- 398.99139 168.2
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.