CID 471109

1-methyl-3-aminoquino[8,1-bc][1,4]benzoxazepinone

Structural Information

Molecular Formula
C18H17NO2
SMILES
CC1CCC2=C3C1C(=O)C4=CC=CC=C4OC3=CC(=C2)N
InChI
InChI=1S/C18H17NO2/c1-10-6-7-11-8-12(19)9-15-17(11)16(10)18(20)13-4-2-3-5-14(13)21-15/h2-5,8-10,16H,6-7,19H2,1H3
InChIKey
HRWBZSRUDXTMNM-UHFFFAOYSA-N
Compound name
16-amino-11-methyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.12592 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13320 163.0
[M+Na]+ 302.11514 170.8
[M-H]- 278.11864 170.3
[M+NH4]+ 297.15974 180.2
[M+K]+ 318.08908 170.7
[M+H-H2O]+ 262.12318 158.1
[M+HCOO]- 324.12412 179.4
[M+CH3COO]- 338.13977 174.4
[M+Na-2H]- 300.10059 169.3
[M]+ 279.12537 160.1
[M]- 279.12647 160.1
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.