CID 17750858

401-85-4

Structural Information

Molecular Formula

C₇H₃F₅

SMILES

C1=C(C=C(C=C1F)F)C(F)(F)F

InChI

InChI=1S/C7H3F5/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H

InChIKey

POCLGXXPDMBMPQ-UHFFFAOYSA-N

Compound name

1,3-difluoro-5-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 208
Patents: 182.01549 Da
Monoisotopic Mass: 3.0
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	127.3
[M+Na]+	205.00471	138.2
[M-H]-	181.00821	125.3
[M+NH4]+	200.04931	147.6
[M+K]+	220.97865	135.1
[M+H-H2O]+	165.01275	118.4
[M+HCOO]-	227.01369	145.5
[M+CH3COO]-	241.02934	181.5
[M+Na-2H]-	202.99016	132.9
[M]+	182.01494	120.5
[M]-	182.01604	120.5

Literature stripe

literature stripe

Patent stripe

patents stripe