CID 19418676

355004-92-1

Structural Information

Molecular Formula
C18H19ClN4O
SMILES
CN1CCN(CC1)C2=NC3=CC(=C(C=C3NC4=CC=CC=C42)O)Cl
InChI
InChI=1S/C18H19ClN4O/c1-22-6-8-23(9-7-22)18-12-4-2-3-5-14(12)20-16-11-17(24)13(19)10-15(16)21-18/h2-5,10-11,20,24H,6-9H2,1H3
InChIKey
OGZLSMWTACJBSH-UHFFFAOYSA-N
Compound name
3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

342.12473 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13201 182.2
[M+Na]+ 365.11395 191.5
[M-H]- 341.11745 183.6
[M+NH4]+ 360.15855 191.7
[M+K]+ 381.08789 187.3
[M+H-H2O]+ 325.12199 171.0
[M+HCOO]- 387.12293 188.0
[M+CH3COO]- 401.13858 189.9
[M+Na-2H]- 363.09940 185.8
[M]+ 342.12418 176.9
[M]- 342.12528 176.9
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

patents stripe