CID 9549300

871307-18-5

Structural Information

Molecular Formula
C21H14ClFN6
SMILES
C1=CC(=CN=C1)CNC2=NC=C3C(=C2)C(=C(C=N3)C#N)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C21H14ClFN6/c22-17-6-15(3-4-18(17)23)29-21-14(8-24)11-26-19-12-28-20(7-16(19)21)27-10-13-2-1-5-25-9-13/h1-7,9,11-12H,10H2,(H,26,29)(H,27,28)
InChIKey
NMEUKWOOQOHUNA-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluoroanilino)-6-(pyridin-3-ylmethylamino)-1,7-naphthyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

102
Patents

404.09525 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10253 195.5
[M+Na]+ 427.08447 206.6
[M-H]- 403.08797 197.3
[M+NH4]+ 422.12907 201.4
[M+K]+ 443.05841 195.0
[M+H-H2O]+ 387.09251 176.1
[M+HCOO]- 449.09345 206.6
[M+CH3COO]- 463.10910 201.7
[M+Na-2H]- 425.06992 200.2
[M]+ 404.09470 190.2
[M]- 404.09580 190.2
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