CID 101757818

Ns00114955

Structural Information

Molecular Formula
C11H9F13NS
SMILES
C1=CC=[N+](C=C1)CCC(C(C(C(F)(F)S(F)(F)(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H9F13NS/c12-8(13,4-7-25-5-2-1-3-6-25)9(14,15)10(16,17)11(18,19)26(20,21,22,23)24/h1-3,5-6H,4,7H2/q+1
InChIKey
SZFAAOVOWJIWIK-UHFFFAOYSA-N
Compound name
pentafluoro-(1,1,2,2,3,3,4,4-octafluoro-6-pyridin-1-ium-1-ylhexyl)-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.0248 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.03208 170.7
[M+Na]+ 457.01402 180.3
[M-H]- 433.01752 158.2
[M+NH4]+ 452.05862 178.8
[M+K]+ 472.98796 169.1
[M+H-H2O]+ 417.02206 157.5
[M+HCOO]- 479.02300 167.6
[M+CH3COO]- 493.03865 217.3
[M+Na-2H]- 454.99947 172.9
[M]+ 434.02425 152.9
[M]- 434.02535 152.9
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.