CID 162396517

Dtxsid101033495

Structural Information

Molecular Formula
C12H5F13O4S
SMILES
C1=CC(=CC=C1OC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O
InChI
InChI=1S/C12H5F13O4S/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)29-5-1-3-6(4-2-5)30(26,27)28/h1-4H,(H,26,27,28)
InChIKey
XMXDTJWAMHSNGM-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.9701 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.97738 190.4
[M+Na]+ 514.95932 198.9
[M-H]- 490.96282 177.8
[M+NH4]+ 510.00392 196.2
[M+K]+ 530.93326 194.6
[M+H-H2O]+ 474.96736 175.3
[M+HCOO]- 536.96830 184.7
[M+CH3COO]- 550.98395 228.4
[M+Na-2H]- 512.94477 194.4
[M]+ 491.96955 174.4
[M]- 491.97065 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.