CID 2774433

1-(4-fluorobenzyl)-1,4-diazepane

Structural Information

Molecular Formula

C₁₂H₁₇FN₂

SMILES

C1CNCCN(C1)CC2=CC=C(C=C2)F

InChI

InChI=1S/C12H17FN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2

InChIKey

KZCHYFUMQQWGJK-UHFFFAOYSA-N

Compound name

1-[(4-fluorophenyl)methyl]-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 208.13757 Da
Monoisotopic Mass: 1.6
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]+	209.144846	143.0
[M+Na]+	231.126788	146.6
[M-H]-	207.130294	144.4
[M+NH4]+	226.171393	157.0
[M+K]+	247.100728	146.7
[M+H-H2O]+	191.134830	133.9
[M+HCOO]-	253.135771	158.2
[M+CH3COO]-	267.151421	152.8
[M+Na-2H]-	229.112236	147.3
[M]+	208.13702142	132.9
[M]-	208.13811858	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe