CID 15672202

Pyraflufen

Structural Information

Molecular Formula
C13H9Cl2F3N2O4
SMILES
CN1C(=C(C(=N1)C2=CC(=C(C=C2F)Cl)OCC(=O)O)Cl)OC(F)F
InChI
InChI=1S/C13H9Cl2F3N2O4/c1-20-12(24-13(17)18)10(15)11(19-20)5-2-8(23-4-9(21)22)6(14)3-7(5)16/h2-3,13H,4H2,1H3,(H,21,22)
InChIKey
YXIIPOGUBVYZIW-UHFFFAOYSA-N
Compound name
2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

12112
Patents

383.98914 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.99642 170.3
[M+Na]+ 406.97836 182.5
[M-H]- 382.98186 170.2
[M+NH4]+ 402.02296 182.5
[M+K]+ 422.95230 176.6
[M+H-H2O]+ 366.98640 161.5
[M+HCOO]- 428.98734 178.0
[M+CH3COO]- 443.00299 214.0
[M+Na-2H]- 404.96381 167.3
[M]+ 383.98859 175.3
[M]- 383.98969 175.3
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