CID 102175773

747385-21-3

Structural Information

Molecular Formula
C8HF17O3S
SMILES
C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28)
InChIKey
MLMPJIZPFXGYRO-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,5,6,6,7,7,7-tetradecafluoro-5-(trifluoromethyl)heptane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

499.9375 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.94478 162.4
[M+Na]+ 522.92672 165.8
[M-H]- 498.93022 169.4
[M+NH4]+ 517.97132 171.2
[M+K]+ 538.90066 174.2
[M+H-H2O]+ 482.93476 150.4
[M+HCOO]- 544.93570 183.1
[M+CH3COO]- 558.95135 230.1
[M+Na-2H]- 520.91217 161.5
[M]+ 499.93695 163.8
[M]- 499.93805 163.8
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

patents stripe