CID 16774148

1-(4-fluorobenzoyl)-1,4-diazepane hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₅FN₂O

SMILES

C1CNCCN(C1)C(=O)C2=CC=C(C=C2)F

InChI

InChI=1S/C12H15FN2O/c13-11-4-2-10(3-5-11)12(16)15-8-1-6-14-7-9-15/h2-5,14H,1,6-9H2

InChIKey

QKGMEMWFVHNYLR-UHFFFAOYSA-N

Compound name

1,4-diazepan-1-yl-(4-fluorophenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 222.11684 Da
Monoisotopic Mass: 1.2
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]+	223.124116	145.0
[M+Na]+	245.106058	148.7
[M-H]-	221.109564	146.7
[M+NH4]+	240.150663	158.4
[M+K]+	261.079998	149.4
[M+H-H2O]+	205.114100	135.9
[M+HCOO]-	267.115041	159.7
[M+CH3COO]-	281.130691	154.7
[M+Na-2H]-	243.091506	148.2
[M]+	222.11629142	135.0
[M]-	222.11738858	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe