CID 36377

33210-37-6

Structural Information

Molecular Formula

C₁₄H₁₉ClN₂O

SMILES

CCOC(C1=CC=C(C=C1)Cl)C2=NCCCCN2

InChI

InChI=1S/C14H19ClN2O/c1-2-18-13(11-5-7-12(15)8-6-11)14-16-9-3-4-10-17-14/h5-8,13H,2-4,9-10H2,1H3,(H,16,17)

InChIKey

OOABKCSOFUFBLV-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)-ethoxymethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.1186 Da
Monoisotopic Mass: 2.5
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]+	267.125876	156.9
[M+Na]+	289.107818	161.8
[M-H]-	265.111324	159.4
[M+NH4]+	284.152423	169.7
[M+K]+	305.081758	161.3
[M+H-H2O]+	249.115860	148.1
[M+HCOO]-	311.116801	168.8
[M+CH3COO]-	325.132451	166.5
[M+Na-2H]-	287.093266	160.2
[M]+	266.11805142	152.5
[M]-	266.11914858	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.