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 184.6
[M+Na]+ 361.12710 198.2
[M+NH4]+ 356.17170 191.4
[M+K]+ 377.10104 194.2
[M-H]- 337.13060 190.3
[M+Na-2H]- 359.11255 189.6
[M]+ 338.13733 188.2
[M]- 338.13843 188.2
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