CID 30721

Brn 0582289

Structural Information

Molecular Formula
C18H18N4O3
SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H18N4O3/c1-20-8-10-21(11-9-20)18-14-12-13(22(23)24)6-7-16(14)25-17-5-3-2-4-15(17)19-18/h2-7,12H,8-11H2,1H3
InChIKey
MTQQTMPILLUUSQ-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)-8-nitrobenzo[b][1,4]benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

338.13788 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14516 180.5
[M+Na]+ 361.12710 186.1
[M-H]- 337.13060 186.5
[M+NH4]+ 356.17170 189.0
[M+K]+ 377.10104 182.5
[M+H-H2O]+ 321.13514 173.7
[M+HCOO]- 383.13608 194.5
[M+CH3COO]- 397.15173 207.0
[M+Na-2H]- 359.11255 188.1
[M]+ 338.13733 174.8
[M]- 338.13843 174.8
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