CID 69869

2,3,4,5,6-pentafluorotoluene

Structural Information

Molecular Formula

C₇H₃F₅

SMILES

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

InChI

InChI=1S/C7H3F5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3

InChIKey

SXPRVMIZFRCAGC-UHFFFAOYSA-N

Compound name

1,2,3,4,5-pentafluoro-6-methylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 4884
Patents: 182.01549 Da
Monoisotopic Mass: 2.8
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]+	183.02277	124.9
[M+Na]+	205.00471	138.1
[M-H]-	181.00821	123.8
[M+NH4]+	200.04931	146.0
[M+K]+	220.97865	134.7
[M+H-H2O]+	165.01275	116.3
[M+HCOO]-	227.01369	144.7
[M+CH3COO]-	241.02934	185.3
[M+Na-2H]-	202.99016	128.0
[M]+	182.01494	120.0
[M]-	182.01604	120.0

Literature stripe

literature stripe

Patent stripe

patents stripe