CID 135508766

Vufb-12348

Structural Information

Molecular Formula

C₁₈H₁₉ClN₄O

SMILES

CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=C2C=C(C=C4)O

InChI

InChI=1S/C18H19ClN4O/c1-22-6-8-23(9-7-22)18-14-11-13(24)3-5-15(14)20-16-4-2-12(19)10-17(16)21-18/h2-5,10-11,20,24H,6-9H2,1H3

InChIKey

NFOGTSIHQSZOIA-UHFFFAOYSA-N

Compound name

3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 62
Patents: 342.12473 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe