CID 11500493

N~3~-[3-(5-methoxypyridin-3-yl)benzyl]pyridine-2,3-diamine

Structural Information

Molecular Formula
C18H18N4O
SMILES
COC1=CN=CC(=C1)C2=CC=CC(=C2)CNC3=C(N=CC=C3)N
InChI
InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)
InChIKey
PGAWZMRRCVSRIM-UHFFFAOYSA-N
Compound name
3-N-[[3-(5-methoxypyridin-3-yl)phenyl]methyl]pyridine-2,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

306.14807 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15535 172.3
[M+Na]+ 329.13729 179.5
[M-H]- 305.14079 179.1
[M+NH4]+ 324.18189 183.2
[M+K]+ 345.11123 173.5
[M+H-H2O]+ 289.14533 161.3
[M+HCOO]- 351.14627 195.5
[M+CH3COO]- 365.16192 182.7
[M+Na-2H]- 327.12274 178.8
[M]+ 306.14752 171.3
[M]- 306.14862 171.3
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