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

1
Patents

324.12225 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12953 174.6
[M+Na]+ 347.11147 179.4
[M-H]- 323.11497 179.2
[M+NH4]+ 342.15607 182.8
[M+K]+ 363.08541 175.3
[M+H-H2O]+ 307.11951 168.2
[M+HCOO]- 369.12045 187.7
[M+CH3COO]- 383.13610 200.8
[M+Na-2H]- 345.09692 183.2
[M]+ 324.12170 166.8
[M]- 324.12280 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