CID 9905583

Cps 49

Structural Information

Molecular Formula

C₁₄H₃F₆NO₂

SMILES

C1=CC(=C(C=C1F)F)N2C(=O)C3=C(C2=O)C(=C(C(=C3F)F)F)F

InChI

InChI=1S/C14H3F6NO2/c15-4-1-2-6(5(16)3-4)21-13(22)7-8(14(21)23)10(18)12(20)11(19)9(7)17/h1-3H

InChIKey

YSJCNZQEYLMVPJ-UHFFFAOYSA-N

Compound name

2-(2,4-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 19
Patents: 331.0068 Da
Monoisotopic Mass: 3.1
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]+	332.01408	164.2
[M+Na]+	353.99602	180.0
[M-H]-	329.99952	165.2
[M+NH4]+	349.04062	180.7
[M+K]+	369.96996	172.8
[M+H-H2O]+	314.00406	152.6
[M+HCOO]-	376.00500	180.4
[M+CH3COO]-	390.02065	212.4
[M+Na-2H]-	351.98147	161.7
[M]+	331.00625	160.3
[M]-	331.00735	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe