CID 91741

Hexaflumuron

Structural Information

Molecular Formula
C16H8Cl2F6N2O3
SMILES
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F
InChI
InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
InChIKey
RGNPBRKPHBKNKX-UHFFFAOYSA-N
Compound name
N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

93
References

69974
Patents

459.98163 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.98891 188.3
[M+Na]+ 482.97085 198.6
[M-H]- 458.97435 187.7
[M+NH4]+ 478.01545 198.1
[M+K]+ 498.94479 191.6
[M+H-H2O]+ 442.97889 177.6
[M+HCOO]- 504.97983 195.1
[M+CH3COO]- 518.99548 233.2
[M+Na-2H]- 480.95630 186.0
[M]+ 459.98108 186.6
[M]- 459.98218 186.6
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

patents stripe