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

17
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.