CID 13508446

1546-77-6

Structural Information

Molecular Formula

C₅H₃ClF₃N

SMILES

C1C(C(C1(F)F)(F)Cl)C#N

InChI

InChI=1S/C5H3ClF3N/c6-5(9)3(2-10)1-4(5,7)8/h3H,1H2

InChIKey

UTOYDUSNBSGAKD-UHFFFAOYSA-N

Compound name

2-chloro-2,3,3-trifluorocyclobutane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 168.99062 Da
Monoisotopic Mass: 1.7
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]+	169.99790	114.1
[M+Na]+	191.97984	126.5
[M-H]-	167.98334	115.7
[M+NH4]+	187.02444	131.7
[M+K]+	207.95378	125.7
[M+H-H2O]+	151.98788	100.8
[M+HCOO]-	213.98882	127.3
[M+CH3COO]-	228.00447	192.7
[M+Na-2H]-	189.96529	121.3
[M]+	168.99007	115.3
[M]-	168.99117	115.3

Literature stripe

literature stripe

Patent stripe

patents stripe