CID 7061874

11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine

Structural Information

Molecular Formula
C17H17N3O
SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3OC4=CC=CC=C42
InChI
InChI=1S/C17H17N3O/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
InChIKey
KVGUXITYUGRGRV-UHFFFAOYSA-N
Compound name
6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

279.13718 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.144456 164.8
[M+Na]+ 302.126398 171.0
[M-H]- 278.129904 168.8
[M+NH4]+ 297.171003 175.6
[M+K]+ 318.100338 169.3
[M+H-H2O]+ 262.134440 154.7
[M+HCOO]- 324.135381 177.0
[M+CH3COO]- 338.151031 173.8
[M+Na-2H]- 300.111846 172.1
[M]+ 279.13663142 157.7
[M]- 279.13772858 157.7
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

patents stripe