CID 475094

Pdsp1_001497

Structural Information

Molecular Formula
C18H19ClN4O2
SMILES
CN1CCN(CC1)C2=C3C=C(C=CC3=NC4=C(N2O)C=C(C=C4)Cl)O
InChI
InChI=1S/C18H19ClN4O2/c1-21-6-8-22(9-7-21)18-14-11-13(24)3-5-15(14)20-16-4-2-12(19)10-17(16)23(18)25/h2-5,10-11,24-25H,6-9H2,1H3
InChIKey
BRNVYKMVSMQFOK-UHFFFAOYSA-N
Compound name
3-chloro-5-hydroxy-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.11966 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12694 185.0
[M+Na]+ 381.10888 195.8
[M-H]- 357.11238 187.2
[M+NH4]+ 376.15348 194.1
[M+K]+ 397.08282 192.5
[M+H-H2O]+ 341.11692 174.0
[M+HCOO]- 403.11786 192.2
[M+CH3COO]- 417.13351 193.4
[M+Na-2H]- 379.09433 188.9
[M]+ 358.11911 182.9
[M]- 358.12021 182.9
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

No patent data available for this compound.