CID 448061

Chembl49636

Structural Information

Molecular Formula
C20H17F2N5O2
SMILES
CC1=C(C(=NC(=C1F)OC2=CC=CC(=C2)C(=N)N)OC3=CC=CC(=C3)C(=N)N)F
InChI
InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)
InChIKey
ZXIHYCYAQUQHSG-UHFFFAOYSA-N
Compound name
3-[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-2-yl]oxybenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

12
Patents

397.13504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.14232 193.8
[M+Na]+ 420.12426 200.9
[M-H]- 396.12776 199.6
[M+NH4]+ 415.16886 201.6
[M+K]+ 436.09820 194.9
[M+H-H2O]+ 380.13230 181.3
[M+HCOO]- 442.13324 215.3
[M+CH3COO]- 456.14889 235.5
[M+Na-2H]- 418.10971 193.3
[M]+ 397.13449 188.8
[M]- 397.13559 188.8
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