CID 135508767

63687-94-5

Structural Information

Molecular Formula
C18H20N4O
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)O)NC4=CC=CC=C42
InChI
InChI=1S/C18H20N4O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-15(14)19-16-7-6-13(23)12-17(16)20-18/h2-7,12,19,23H,8-11H2,1H3
InChIKey
JLYQCLIQUFEFFL-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

6
Patents

308.1637 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.170976 177.2
[M+Na]+ 331.152918 184.3
[M-H]- 307.156424 178.7
[M+NH4]+ 326.197523 186.7
[M+K]+ 347.126858 180.9
[M+H-H2O]+ 291.160960 166.2
[M+HCOO]- 353.161901 187.2
[M+CH3COO]- 367.177551 184.8
[M+Na-2H]- 329.138366 181.8
[M]+ 308.16315142 169.6
[M]- 308.16424858 169.6
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