CID 156600045

Ns00114970

Structural Information

Molecular Formula
C13H13F13N3
SMILES
CCCN1C=[N+](C=N1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H13F13N3/c1-2-4-29-7-28(6-27-29)5-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6-7H,2-5H2,1H3/q+1
InChIKey
QCNBSNPDMKXQNG-UHFFFAOYSA-N
Compound name
1-propyl-4-(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

458.09018 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.09746 189.4
[M+Na]+ 481.07940 198.6
[M-H]- 457.08290 175.6
[M+NH4]+ 476.12400 195.5
[M+K]+ 497.05334 188.8
[M+H-H2O]+ 441.08744 175.9
[M+HCOO]- 503.08838 186.5
[M+CH3COO]- 517.10403 224.9
[M+Na-2H]- 479.06485 194.8
[M]+ 458.08963 171.0
[M]- 458.09073 171.0
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.