CID 13989

1057-13-2

Structural Information

Molecular Formula

C₂₂H₂₄ClFN₄O

SMILES

C1CN(CCN1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F

InChI

InChI=1S/C22H24ClFN4O/c23-16-6-7-20-18(14-16)22(17-4-1-2-5-19(17)24)26-15-21(29)28(20)11-3-10-27-12-8-25-9-13-27/h1-2,4-7,14,25H,3,8-13,15H2

InChIKey

HCGXHCQLJCFGAB-UHFFFAOYSA-N

Compound name

7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 414.16226 Da
Monoisotopic Mass: 2.0
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]+	415.169536	199.9
[M+Na]+	437.151478	206.8
[M-H]-	413.154984	202.1
[M+NH4]+	432.196083	205.4
[M+K]+	453.125418	201.9
[M+H-H2O]+	397.159520	185.5
[M+HCOO]-	459.160461	204.8
[M+CH3COO]-	473.176111	205.6
[M+Na-2H]-	435.136926	199.6
[M]+	414.16171142	193.2
[M]-	414.16280858	193.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe