CID 46782381

1,2,3,4,10,14b-hexahydro-2-methyl-pyrazino[2,1-a]pyrido[2,3-c][2]benzazepine 2-oxide

Structural Information

Molecular Formula
C17H19N3O
SMILES
C[N+]1(CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4)[O-]
InChI
InChI=1S/C17H19N3O/c1-20(21)10-9-19-16(12-20)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)19/h2-8,16H,9-12H2,1H3
InChIKey
GAFCUVMEBFTFQJ-UHFFFAOYSA-N
Compound name
5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

6
Patents

281.1528 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.16008 166.5
[M+Na]+ 304.14202 173.5
[M-H]- 280.14552 168.3
[M+NH4]+ 299.18662 181.4
[M+K]+ 320.11596 165.7
[M+H-H2O]+ 264.15006 160.9
[M+HCOO]- 326.15100 178.2
[M+CH3COO]- 340.16665 194.2
[M+Na-2H]- 302.12747 175.7
[M]+ 281.15225 158.3
[M]- 281.15335 158.3
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