CID 21850856

Schembl8408766

Structural Information

Molecular Formula
C22H25N3O2
SMILES
CCCC(=O)C1=CN=C2C(=C1NCC3=CC=CC(=C3)C)C=CN=C2OCC
InChI
InChI=1S/C22H25N3O2/c1-4-7-19(26)18-14-25-21-17(10-11-23-22(21)27-5-2)20(18)24-13-16-9-6-8-15(3)12-16/h6,8-12,14H,4-5,7,13H2,1-3H3,(H,24,25)
InChIKey
BGRWMQNLJZKHQD-UHFFFAOYSA-N
Compound name
1-[8-ethoxy-4-[(3-methylphenyl)methylamino]-1,7-naphthyridin-3-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

1
Patents

363.19467 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.20195 190.9
[M+Na]+ 386.18389 197.8
[M-H]- 362.18739 195.4
[M+NH4]+ 381.22849 201.4
[M+K]+ 402.15783 192.0
[M+H-H2O]+ 346.19193 180.0
[M+HCOO]- 408.19287 210.0
[M+CH3COO]- 422.20852 222.6
[M+Na-2H]- 384.16934 194.3
[M]+ 363.19412 194.7
[M]- 363.19522 194.7
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