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]+ 312.170676 173.3
[M+Na]+ 334.152618 180.1
[M-H]- 310.156124 180.3
[M+NH4]+ 329.197223 187.0
[M+K]+ 350.126558 182.1
[M+H-H2O]+ 294.160660 165.6
[M+HCOO]- 356.161601 192.9
[M+CH3COO]- 370.177251 184.1
[M+Na-2H]- 332.138066 178.7
[M]+ 311.16285142 173.2
[M]- 311.16394858 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.