CID 44598960

Clofutriben

Structural Information

Molecular Formula
C19H16ClF3N4O2
SMILES
CC(C)(C1=NN=C(N1C)C2=C(C=C(C=C2)C(=O)N)F)OC3=C(C=C(C=C3F)Cl)F
InChI
InChI=1S/C19H16ClF3N4O2/c1-19(2,29-15-13(22)7-10(20)8-14(15)23)18-26-25-17(27(18)3)11-5-4-9(16(24)28)6-12(11)21/h4-8H,1-3H3,(H2,24,28)
InChIKey
CMQOKZCYVZFZLZ-UHFFFAOYSA-N
Compound name
4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

54
Patents

424.0914 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.098676 196.8
[M+Na]+ 447.080618 208.6
[M-H]- 423.084124 200.1
[M+NH4]+ 442.125223 205.5
[M+K]+ 463.054558 201.0
[M+H-H2O]+ 407.088660 184.7
[M+HCOO]- 469.089601 207.9
[M+CH3COO]- 483.105251 229.6
[M+Na-2H]- 445.066066 194.0
[M]+ 424.09085142 198.5
[M]- 424.09194858 198.5
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