CID 2773630

244022-69-3

Structural Information

Molecular Formula

C₁₂H₁₆ClFN₂

SMILES

C1CNCCN(C1)CC2=C(C=CC=C2Cl)F

InChI

InChI=1S/C12H16ClFN2/c13-11-3-1-4-12(14)10(11)9-16-7-2-5-15-6-8-16/h1,3-4,15H,2,5-9H2

InChIKey

SROZUOLPZNBAAB-UHFFFAOYSA-N

Compound name

1-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 242.0986 Da
Monoisotopic Mass: 2.2
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]+	243.10588	148.4
[M+Na]+	265.08782	154.3
[M-H]-	241.09132	149.7
[M+NH4]+	260.13242	162.3
[M+K]+	281.06176	152.9
[M+H-H2O]+	225.09586	139.1
[M+HCOO]-	287.09680	159.3
[M+CH3COO]-	301.11245	158.2
[M+Na-2H]-	263.07327	151.6
[M]+	242.09805	140.5
[M]-	242.09915	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe