CID 39346151

1070879-58-1

Structural Information

Molecular Formula

C₁₁H₇BrF₃N

SMILES

CC1=CC(=C2C=CC=C(C2=N1)C(F)(F)F)Br

InChI

InChI=1S/C11H7BrF3N/c1-6-5-9(12)7-3-2-4-8(10(7)16-6)11(13,14)15/h2-5H,1H3

InChIKey

VJVRBBWVMROPSN-UHFFFAOYSA-N

Compound name

4-bromo-2-methyl-8-(trifluoromethyl)quinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 288.9714 Da
Monoisotopic Mass: 4.2
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]+	289.97868	156.6
[M+Na]+	311.96062	170.8
[M-H]-	287.96412	159.5
[M+NH4]+	307.00522	176.3
[M+K]+	327.93456	158.1
[M+H-H2O]+	271.96866	154.3
[M+HCOO]-	333.96960	172.0
[M+CH3COO]-	347.98525	198.2
[M+Na-2H]-	309.94607	163.9
[M]+	288.97085	172.3
[M]-	288.97195	172.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe