CID 21954450

7-difluoromethylperfluoroheptane-1-sulfonic acid

Structural Information

Molecular Formula

C₈H₂F₁₆O₃S

SMILES

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

InChI

InChI=1S/C8H2F16O3S/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)28(25,26)27/h1H,(H,25,26,27)

InChIKey

DHYPEWXXSPZJNA-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 224
Patents: 481.94693 Da
Monoisotopic Mass: 4.8
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]+	482.954206	162.2
[M+Na]+	504.936148	166.1
[M-H]-	480.939654	168.4
[M+NH4]+	499.980753	171.1
[M+K]+	520.910088	173.7
[M+H-H2O]+	464.944190	151.6
[M+HCOO]-	526.945131	180.5
[M+CH3COO]-	540.960781	228.7
[M+Na-2H]-	502.921596	160.9
[M]+	481.94638142	162.7
[M]-	481.94747858	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe