CID 45221

11h-dibenzo(b,e)(1,4)diazepin-11-one, 5,10-dihydro-5-(3-(methylamino)propyl)-, monohydrochloride, hydrate

Structural Information

Molecular Formula

C₁₇H₁₉N₃O

SMILES

CNCCCN1C2=CC=CC=C2C(=O)NC3=CC=CC=C31

InChI

InChI=1S/C17H19N3O/c1-18-11-6-12-20-15-9-4-2-7-13(15)17(21)19-14-8-3-5-10-16(14)20/h2-5,7-10,18H,6,11-12H2,1H3,(H,19,21)

InChIKey

XOMDALGJAOGYEC-UHFFFAOYSA-N

Compound name

11-[3-(methylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 281.1528 Da
Monoisotopic Mass: 2.4
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]+	282.160076	165.4
[M+Na]+	304.142018	172.2
[M-H]-	280.145524	168.0
[M+NH4]+	299.186623	179.3
[M+K]+	320.115958	170.4
[M+H-H2O]+	264.150060	157.6
[M+HCOO]-	326.151001	182.6
[M+CH3COO]-	340.166651	175.2
[M+Na-2H]-	302.127466	172.3
[M]+	281.15225142	161.8
[M]-	281.15334858	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe