CID 12947397

160376-84-1

Structural Information

Molecular Formula

C₁₀H₇BrF₆

SMILES

CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)Br

InChI

InChI=1S/C10H7BrF6/c1-5(11)6-2-7(9(12,13)14)4-8(3-6)10(15,16)17/h2-5H,1H3

InChIKey

JSJHYPQTIIFNIO-UHFFFAOYSA-N

Compound name

1-(1-bromoethyl)-3,5-bis(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 134
Patents: 319.96353 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]+	320.97081	164.9
[M+Na]+	342.95275	177.7
[M-H]-	318.95625	164.3
[M+NH4]+	337.99735	183.2
[M+K]+	358.92669	165.1
[M+H-H2O]+	302.96079	160.8
[M+HCOO]-	364.96173	176.3
[M+CH3COO]-	378.97738	203.1
[M+Na-2H]-	340.93820	167.7
[M]+	319.96298	175.0
[M]-	319.96408	175.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe