CID 70495788

2173150-90-6

Structural Information

Molecular Formula
C20H15ClF2N2O3
SMILES
COC1=C(C=CC(=C1F)C2=C(C(=CC(=N2)C(=O)OCC3=CC=CC=C3)N)F)Cl
InChI
InChI=1S/C20H15ClF2N2O3/c1-27-19-13(21)8-7-12(16(19)22)18-17(23)14(24)9-15(25-18)20(26)28-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,24,25)
InChIKey
AWGSCOLEDSEQEK-UHFFFAOYSA-N
Compound name
benzyl 4-amino-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

55
Patents

404.0739 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.08118 192.0
[M+Na]+ 427.06312 202.5
[M-H]- 403.06662 198.2
[M+NH4]+ 422.10772 202.1
[M+K]+ 443.03706 195.6
[M+H-H2O]+ 387.07116 180.6
[M+HCOO]- 449.07210 207.7
[M+CH3COO]- 463.08775 224.6
[M+Na-2H]- 425.04857 191.6
[M]+ 404.07335 195.0
[M]- 404.07445 195.0
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

patents stripe