CID 101784622

1239601-19-4

Structural Information

Molecular Formula
C18H19ClN4O
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3O)Cl)NC4=CC=CC=C42
InChI
InChI=1S/C18H19ClN4O/c1-22-8-10-23(11-9-22)18-12-4-2-3-5-14(12)20-15-7-6-13(19)17(24)16(15)21-18/h2-7,20,24H,8-11H2,1H3
InChIKey
YUFIEOIPFQOEAY-UHFFFAOYSA-N
Compound name
3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-4-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
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

No patent data available for this compound.