CID 84704308

3-[(4-bromo-3-fluorophenyl)methyl]azetidine hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₁BrFN

SMILES

C1C(CN1)CC2=CC(=C(C=C2)Br)F

InChI

InChI=1S/C10H11BrFN/c11-9-2-1-7(4-10(9)12)3-8-5-13-6-8/h1-2,4,8,13H,3,5-6H2

InChIKey

LWTNHVWXTMPUJD-UHFFFAOYSA-N

Compound name

3-[(4-bromo-3-fluorophenyl)methyl]azetidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 243.00589 Da
Monoisotopic Mass: 2.6
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]+	244.013166	137.8
[M+Na]+	265.995108	148.0
[M-H]-	241.998614	143.1
[M+NH4]+	261.039713	151.4
[M+K]+	281.969048	138.9
[M+H-H2O]+	226.003150	132.2
[M+HCOO]-	288.004091	154.7
[M+CH3COO]-	302.019741	190.7
[M+Na-2H]-	263.980556	144.3
[M]+	243.00534142	160.1
[M]-	243.00643858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe