CID 53379646

Asp2205

Structural Information

Molecular Formula
C19H28N2O
SMILES
COCCN1CCCC2=CC3=C(CCNCC3)C(=C21)C4CC4
InChI
InChI=1S/C19H28N2O/c1-22-12-11-21-10-2-3-16-13-15-6-8-20-9-7-17(15)18(19(16)21)14-4-5-14/h13-14,20H,2-12H2,1H3
InChIKey
IUTRPZKFCZHOCC-UHFFFAOYSA-N
Compound name
11-cyclopropyl-1-(2-methoxyethyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

300.22015 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.22743 172.3
[M+Na]+ 323.20937 177.1
[M-H]- 299.21287 176.5
[M+NH4]+ 318.25397 180.7
[M+K]+ 339.18331 174.6
[M+H-H2O]+ 283.21741 163.7
[M+HCOO]- 345.21835 183.8
[M+CH3COO]- 359.23400 179.9
[M+Na-2H]- 321.19482 174.5
[M]+ 300.21960 167.3
[M]- 300.22070 167.3
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