CID 110546

Perfluoroheptane sulfinate

Structural Information

Molecular Formula

C₇HF₁₅O₂S

SMILES

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

InChI

InChI=1S/C7HF15O2S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)25(23)24/h(H,23,24)

InChIKey

PCGFFOXXPIGVKC-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3
Patents: 433.94577 Da
Monoisotopic Mass: 4.6
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]+	434.953046	172.8
[M+Na]+	456.934988	181.0
[M-H]-	432.938494	155.7
[M+NH4]+	451.979593	163.7
[M+K]+	472.908928	177.5
[M+H-H2O]+	416.943030	157.9
[M+HCOO]-	478.943971	174.6
[M+CH3COO]-	492.959621	221.5
[M+Na-2H]-	454.920436	174.0
[M]+	433.94522142	151.0
[M]-	433.94631858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe