CID 472051

8-amino-5-[3-(dimethylamino)propyl]benzo[b][1,4]benzoxazepin-6-one

Structural Information

Molecular Formula
C18H21N3O2
SMILES
CN(C)CCCN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)N
InChI
InChI=1S/C18H21N3O2/c1-20(2)10-5-11-21-15-6-3-4-7-17(15)23-16-9-8-13(19)12-14(16)18(21)22/h3-4,6-9,12H,5,10-11,19H2,1-2H3
InChIKey
KGMXUIGOODYEMW-UHFFFAOYSA-N
Compound name
8-amino-5-[3-(dimethylamino)propyl]benzo[b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1634 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.17068 173.3
[M+Na]+ 334.15262 180.1
[M-H]- 310.15612 180.3
[M+NH4]+ 329.19722 187.0
[M+K]+ 350.12656 182.1
[M+H-H2O]+ 294.16066 165.6
[M+HCOO]- 356.16160 192.9
[M+CH3COO]- 370.17725 184.1
[M+Na-2H]- 332.13807 178.7
[M]+ 311.16285 173.2
[M]- 311.16395 173.2
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.