CID 136619

778-35-8

Structural Information

Molecular Formula

C₈H₃F₇

SMILES

CC1=C(C(=C(C(=C1F)F)C(F)(F)F)F)F

InChI

InChI=1S/C8H3F7/c1-2-4(9)6(11)3(8(13,14)15)7(12)5(2)10/h1H3

InChIKey

JBZHWNXMZYBXDQ-UHFFFAOYSA-N

Compound name

1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 232.0123 Da
Monoisotopic Mass: 3.6
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]+	233.01958	136.7
[M+Na]+	255.00152	150.0
[M-H]-	231.00502	133.0
[M+NH4]+	250.04612	155.6
[M+K]+	270.97546	145.8
[M+H-H2O]+	215.00956	126.4
[M+HCOO]-	277.01050	152.3
[M+CH3COO]-	291.02615	194.0
[M+Na-2H]-	252.98697	138.4
[M]+	232.01175	128.7
[M]-	232.01285	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe