CID 21124197

Schembl7655292

Structural Information

Molecular Formula

C₇HF₁₃O₃S

SMILES

C1(C(C(C(C(C1(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C7HF13O3S/c8-1(7(18,19)20)2(9,10)3(11,12)4(13,14)5(15,16)6(1,17)24(21,22)23/h(H,21,22,23)

InChIKey

OXERQBBCHXVBLK-UHFFFAOYSA-N

Compound name

1,2,2,3,3,4,4,5,5,6-decafluoro-6-(trifluoromethyl)cyclohexane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 411.94388 Da
Monoisotopic Mass: 3.2
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]+	412.951156	149.9
[M+Na]+	434.933098	164.8
[M-H]-	410.936604	138.9
[M+NH4]+	429.977703	170.6
[M+K]+	450.907038	161.6
[M+H-H2O]+	394.941140	142.7
[M+HCOO]-	456.942081	149.0
[M+CH3COO]-	470.957731	215.0
[M+Na-2H]-	432.918546	156.2
[M]+	411.94333142	136.9
[M]-	411.94442858	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe