CID 2733247

83012-13-9

Structural Information

Molecular Formula

C₁₁H₄ClF₆N

SMILES

C1=CC2=C(C(=C1)C(F)(F)F)N=C(C=C2Cl)C(F)(F)F

InChI

InChI=1S/C11H4ClF6N/c12-7-4-8(11(16,17)18)19-9-5(7)2-1-3-6(9)10(13,14)15/h1-4H

InChIKey

ZSQOESPYYNJBCZ-UHFFFAOYSA-N

Compound name

4-chloro-2,8-bis(trifluoromethyl)quinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 91
Patents: 298.99365 Da
Monoisotopic Mass: 4.6
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]+	300.00093	155.6
[M+Na]+	321.98287	168.5
[M-H]-	297.98637	151.9
[M+NH4]+	317.02747	171.9
[M+K]+	337.95681	161.5
[M+H-H2O]+	281.99091	145.0
[M+HCOO]-	343.99185	163.8
[M+CH3COO]-	358.00750	200.9
[M+Na-2H]-	319.96832	161.1
[M]+	298.99310	150.5
[M]-	298.99420	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe