CID 156600042

Ns00114937

Structural Information

Molecular Formula
C9H9F9N3
SMILES
C[N+]1=CN(N=C1)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H9F9N3/c1-20-4-19-21(5-20)3-2-6(10,11)7(12,13)8(14,15)9(16,17)18/h4-5H,2-3H2,1H3/q+1
InChIKey
PNDPBWXMSPDXNO-UHFFFAOYSA-N
Compound name
4-methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.06528 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07256 160.3
[M+Na]+ 353.05450 170.4
[M-H]- 329.05800 150.2
[M+NH4]+ 348.09910 171.7
[M+K]+ 369.02844 161.5
[M+H-H2O]+ 313.06254 149.4
[M+HCOO]- 375.06348 165.5
[M+CH3COO]- 389.07913 201.3
[M+Na-2H]- 351.03995 167.1
[M]+ 330.06473 147.5
[M]- 330.06583 147.5
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.