CID 36727

Schembl26598838

Structural Information

Molecular Formula

C₁₈H₁₉ClN₄O

SMILES

CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2O)C=C(C=C4)Cl

InChI

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

InChIKey

YWSTWDVPYHSYLN-UHFFFAOYSA-N

Compound name

3-chloro-5-hydroxy-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 138
Patents: 342.12473 Da
Monoisotopic Mass: 2.9
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]+	343.132006	181.1
[M+Na]+	365.113948	191.7
[M-H]-	341.117454	184.0
[M+NH4]+	360.158553	191.2
[M+K]+	381.087888	187.9
[M+H-H2O]+	325.121990	169.6
[M+HCOO]-	387.122931	189.5
[M+CH3COO]-	401.138581	189.9
[M+Na-2H]-	363.099396	186.0
[M]+	342.12418142	178.8
[M]-	342.12527858	178.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe