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

53
Patents

279.13718 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14446 164.8
[M+Na]+ 302.12640 171.0
[M-H]- 278.12990 168.8
[M+NH4]+ 297.17100 175.6
[M+K]+ 318.10034 169.3
[M+H-H2O]+ 262.13444 154.7
[M+HCOO]- 324.13538 177.0
[M+CH3COO]- 338.15103 173.8
[M+Na-2H]- 300.11185 172.1
[M]+ 279.13663 157.7
[M]- 279.13773 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