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

72
Patents

338.13788 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.145156 180.5
[M+Na]+ 361.127098 186.1
[M-H]- 337.130604 186.5
[M+NH4]+ 356.171703 189.0
[M+K]+ 377.101038 182.5
[M+H-H2O]+ 321.135140 173.7
[M+HCOO]- 383.136081 194.5
[M+CH3COO]- 397.151731 207.0
[M+Na-2H]- 359.112546 188.1
[M]+ 338.13733142 174.8
[M]- 338.13842858 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