CID 156600054

Ns00114941

Structural Information

Molecular Formula
C11H9F13N3
SMILES
C[N+]1=CN(N=C1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H9F13N3/c1-26-4-25-27(5-26)3-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4-5H,2-3H2,1H3/q+1
InChIKey
RXKWWEMRIZQMEI-UHFFFAOYSA-N
Compound name
4-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.0589 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.06618 180.4
[M+Na]+ 453.04812 190.3
[M-H]- 429.05162 166.9
[M+NH4]+ 448.09272 187.5
[M+K]+ 469.02206 181.0
[M+H-H2O]+ 413.05616 167.2
[M+HCOO]- 475.05710 178.1
[M+CH3COO]- 489.07275 219.6
[M+Na-2H]- 451.03357 186.7
[M]+ 430.05835 161.3
[M]- 430.05945 161.3
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.