CID 44147115

Isopfos

Structural Information

Molecular Formula

C₈HF₁₇O₃S

SMILES

C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28)

InChIKey

NIKYAXWJPSOKTP-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 499.9375 Da
Monoisotopic Mass: 5.0
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]+	500.944776	162.4
[M+Na]+	522.926718	165.8
[M-H]-	498.930224	169.4
[M+NH4]+	517.971323	171.2
[M+K]+	538.900658	174.2
[M+H-H2O]+	482.934760	150.4
[M+HCOO]-	544.935701	183.1
[M+CH3COO]-	558.951351	230.1
[M+Na-2H]-	520.912166	161.5
[M]+	499.93695142	163.8
[M]-	499.93804858	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe