CID 9798547

720690-73-3

Structural Information

Molecular Formula
C21H25N3O2
SMILES
CNC(=O)C1=CN=C(C=C1)OC2=CC3=C(CCN(CC3)C4CCC4)C=C2
InChI
InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25)
InChIKey
WROHEWWOCPRMIA-UHFFFAOYSA-N
Compound name
6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

36
References

356
Patents

351.19467 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.20195 185.3
[M+Na]+ 374.18389 187.7
[M-H]- 350.18739 192.6
[M+NH4]+ 369.22849 189.2
[M+K]+ 390.15783 189.8
[M+H-H2O]+ 334.19193 170.6
[M+HCOO]- 396.19287 199.9
[M+CH3COO]- 410.20852 192.7
[M+Na-2H]- 372.16934 186.8
[M]+ 351.19412 187.9
[M]- 351.19522 187.9
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