CID 86429

Flufenacet

Structural Information

Molecular Formula
C14H13F4N3O2S
SMILES
CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F
InChI
InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
InChIKey
IANUJLZYFUDJIH-UHFFFAOYSA-N
Compound name
N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

30
References

27050
Patents

363.06647 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.073746 176.0
[M+Na]+ 386.055688 184.0
[M-H]- 362.059194 176.9
[M+NH4]+ 381.100293 188.5
[M+K]+ 402.029628 180.8
[M+H-H2O]+ 346.063730 164.3
[M+HCOO]- 408.064671 187.8
[M+CH3COO]- 422.080321 216.1
[M+Na-2H]- 384.041136 173.9
[M]+ 363.06592142 176.5
[M]- 363.06701858 176.5
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