CID 14397

Brn 0895283

Structural Information

Molecular Formula

C₁₇H₁₈ClN₃O

SMILES

CN(C)CCN1C2=CC=CC=C2NC3=C(C1=O)C=C(C=C3)Cl

InChI

InChI=1S/C17H18ClN3O/c1-20(2)9-10-21-16-6-4-3-5-15(16)19-14-8-7-12(18)11-13(14)17(21)22/h3-8,11,19H,9-10H2,1-2H3

InChIKey

WJGBLIUGZFWCJN-UHFFFAOYSA-N

Compound name

8-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.11383 Da
Monoisotopic Mass: 3.2
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]+	316.121106	170.9
[M+Na]+	338.103048	180.0
[M-H]-	314.106554	174.8
[M+NH4]+	333.147653	185.3
[M+K]+	354.076988	178.3
[M+H-H2O]+	298.111090	162.9
[M+HCOO]-	360.112031	184.2
[M+CH3COO]-	374.127681	181.3
[M+Na-2H]-	336.088496	176.0
[M]+	315.11328142	170.8
[M]-	315.11437858	170.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.