CID 87646440

Schembl27991564

Structural Information

Molecular Formula

C₉H₃F₁₇O₃S

SMILES

COS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C9H3F17O3S/c1-29-30(27,28)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h1H3

InChIKey

COFAUAQGLOUUBP-UHFFFAOYSA-N

Compound name

methyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 513.9531 Da
Monoisotopic Mass: 5.6
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]+	514.960376	167.8
[M+Na]+	536.942318	171.8
[M-H]-	512.945824	174.7
[M+NH4]+	531.986923	178.4
[M+K]+	552.916258	180.5
[M+H-H2O]+	496.950360	156.6
[M+HCOO]-	558.951301	189.4
[M+CH3COO]-	572.966951	235.2
[M+Na-2H]-	534.927766	166.9
[M]+	513.95255142	170.1
[M]-	513.95364858	170.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe