CID 16103

1977-07-7

Structural Information

Molecular Formula
C18H20N4
SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=CC=CC=C42
InChI
InChI=1S/C18H20N4/c1-21-10-12-22(13-11-21)18-14-6-2-3-7-15(14)19-16-8-4-5-9-17(16)20-18/h2-9,19H,10-13H2,1H3
InChIKey
VQHITFFJBFOMBG-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

129
Patents

292.1688 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17608 172.8
[M+Na]+ 315.15802 179.6
[M-H]- 291.16152 175.1
[M+NH4]+ 310.20262 183.3
[M+K]+ 331.13196 175.9
[M+H-H2O]+ 275.16606 161.4
[M+HCOO]- 337.16700 184.0
[M+CH3COO]- 351.18265 180.9
[M+Na-2H]- 313.14347 178.4
[M]+ 292.16825 165.0
[M]- 292.16935 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe