CID 210955

Dibenz(b,f)(1,4)oxazepine, 2-nitro-11-(1-piperazinyl)-

Structural Information

Molecular Formula
C17H16N4O3
SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H16N4O3/c22-21(23)12-5-6-15-13(11-12)17(20-9-7-18-8-10-20)19-14-3-1-2-4-16(14)24-15/h1-6,11,18H,7-10H2
InChIKey
LQAWIWADIHYDAI-UHFFFAOYSA-N
Compound name
8-nitro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

324.12225 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.129526 174.6
[M+Na]+ 347.111468 179.4
[M-H]- 323.114974 179.2
[M+NH4]+ 342.156073 182.8
[M+K]+ 363.085408 175.3
[M+H-H2O]+ 307.119510 168.2
[M+HCOO]- 369.120451 187.7
[M+CH3COO]- 383.136101 200.8
[M+Na-2H]- 345.096916 183.2
[M]+ 324.12170142 166.8
[M]- 324.12279858 166.8
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