CID 101757813

Ns00114966

Structural Information

Molecular Formula
C11H17F9N3S
SMILES
CCCN1C=[N+](C=N1)CCCCC(C(F)(F)S(F)(F)(F)(F)F)(F)F
InChI
InChI=1S/C11H17F9N3S/c1-2-6-23-9-22(8-21-23)7-4-3-5-10(12,13)11(14,15)24(16,17,18,19)20/h8-9H,2-7H2,1H3/q+1
InChIKey
VJJNSQILMAYIMS-UHFFFAOYSA-N
Compound name
pentafluoro-[1,1,2,2-tetrafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.09995 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.10723 166.1
[M+Na]+ 417.08917 176.0
[M-H]- 393.09267 155.6
[M+NH4]+ 412.13377 176.1
[M+K]+ 433.06311 165.4
[M+H-H2O]+ 377.09721 155.2
[M+HCOO]- 439.09815 168.3
[M+CH3COO]- 453.11380 210.9
[M+Na-2H]- 415.07462 166.1
[M]+ 394.09940 157.5
[M]- 394.10050 157.5
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.