CID 3057657

Brn 5609993

Structural Information

Molecular Formula
C19H21N3O
SMILES
CC1C2=CC=CC3=C2N(CC3)C4=CC=CC=C4N1C(=O)CNC
InChI
InChI=1S/C19H21N3O/c1-13-15-7-5-6-14-10-11-21(19(14)15)16-8-3-4-9-17(16)22(13)18(23)12-20-2/h3-9,13,20H,10-12H2,1-2H3
InChIKey
MTLZRIGQAWMNMI-UHFFFAOYSA-N
Compound name
2-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

307.16846 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.17574 174.6
[M+Na]+ 330.15768 182.0
[M-H]- 306.16118 179.3
[M+NH4]+ 325.20228 191.3
[M+K]+ 346.13162 179.7
[M+H-H2O]+ 290.16572 167.2
[M+HCOO]- 352.16666 190.8
[M+CH3COO]- 366.18231 184.7
[M+Na-2H]- 328.14313 178.3
[M]+ 307.16791 173.1
[M]- 307.16901 173.1
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