CID 208869

Brn 1556355

Structural Information

Molecular Formula
C18H18F2N2O4
SMILES
C1=C(C=NC=C1F)COC(=O)CCCCC(=O)OCC2=CC(=CN=C2)F
InChI
InChI=1S/C18H18F2N2O4/c19-15-5-13(7-21-9-15)11-25-17(23)3-1-2-4-18(24)26-12-14-6-16(20)10-22-8-14/h5-10H,1-4,11-12H2
InChIKey
VCLPUOYTTCGZOH-UHFFFAOYSA-N
Compound name
bis[(5-fluoropyridin-3-yl)methyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.12347 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13075 183.2
[M+Na]+ 387.11269 189.7
[M-H]- 363.11619 184.0
[M+NH4]+ 382.15729 192.4
[M+K]+ 403.08663 185.6
[M+H-H2O]+ 347.12073 171.0
[M+HCOO]- 409.12167 200.5
[M+CH3COO]- 423.13732 213.8
[M+Na-2H]- 385.09814 184.3
[M]+ 364.12292 186.1
[M]- 364.12402 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.