CID 70496188

1391033-38-7

Structural Information

Molecular Formula
C20H13ClF3NO3
SMILES
COC1=C(C=CC(=C1F)C2=C(C(=CC(=N2)C(=O)OCC3=CC=CC=C3)F)F)Cl
InChI
InChI=1S/C20H13ClF3NO3/c1-27-19-13(21)8-7-12(16(19)23)18-17(24)14(22)9-15(25-18)20(26)28-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKey
AKNHZMZWPDLZTH-UHFFFAOYSA-N
Compound name
benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

407.05362 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.06090 189.4
[M+Na]+ 430.04284 200.8
[M-H]- 406.04634 194.6
[M+NH4]+ 425.08744 199.8
[M+K]+ 446.01678 193.7
[M+H-H2O]+ 390.05088 177.1
[M+HCOO]- 452.05182 203.5
[M+CH3COO]- 466.06747 222.6
[M+Na-2H]- 428.02829 188.8
[M]+ 407.05307 192.8
[M]- 407.05417 192.8
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