CID 11488729

Pyridalyl

Structural Information

Molecular Formula
C18H14Cl4F3NO3
SMILES
C1=CC(=NC=C1C(F)(F)F)OCCCOC2=C(C=C(C=C2Cl)OCC=C(Cl)Cl)Cl
InChI
InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2
InChIKey
AEHJMNVBLRLZKK-UHFFFAOYSA-N
Compound name
2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

27
References

27047
Patents

488.968 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.97528 194.4
[M+Na]+ 511.95722 203.7
[M-H]- 487.96072 192.8
[M+NH4]+ 507.00182 202.5
[M+K]+ 527.93116 196.3
[M+H-H2O]+ 471.96526 185.4
[M+HCOO]- 533.96620 191.1
[M+CH3COO]- 547.98185 230.3
[M+Na-2H]- 509.94267 192.7
[M]+ 488.96745 199.2
[M]- 488.96855 199.2
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

patents stripe