CID 16780805

1203685-18-0

Structural Information

Molecular Formula

C₁₁H₁₂F₃N

SMILES

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

InChI

InChI=1S/C11H12F3N/c12-11(13,14)10-3-1-8(2-4-10)5-9-6-15-7-9/h1-4,9,15H,5-7H2

InChIKey

LKQSQGRQJBWRGK-UHFFFAOYSA-N

Compound name

3-[[4-(trifluoromethyl)phenyl]methyl]azetidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 215.09218 Da
Monoisotopic Mass: 2.7
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]+	216.09946	144.3
[M+Na]+	238.08140	150.7
[M-H]-	214.08490	144.1
[M+NH4]+	233.12600	154.6
[M+K]+	254.05534	149.4
[M+H-H2O]+	198.08944	130.2
[M+HCOO]-	260.09038	159.0
[M+CH3COO]-	274.10603	187.9
[M+Na-2H]-	236.06685	148.7
[M]+	215.09163	145.8
[M]-	215.09273	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe