CID 156600037

Ns00114943

Structural Information

Molecular Formula
C17H21F13N3
SMILES
CCCCCCC[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/C17H21F13N3/c1-2-3-4-5-6-8-32-10-31-33(11-32)9-7-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h10-11H,2-9H2,1H3/q+1
InChIKey
MGTADQAPELIOHD-UHFFFAOYSA-N
Compound name
4-heptyl-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

514.1528 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.16008 207.3
[M+Na]+ 537.14202 214.8
[M-H]- 513.14552 192.8
[M+NH4]+ 532.18662 198.6
[M+K]+ 553.11596 204.2
[M+H-H2O]+ 497.15006 193.0
[M+HCOO]- 559.15100 216.9
[M+CH3COO]- 573.16665 235.5
[M+Na-2H]- 535.12747 210.8
[M]+ 514.15225 190.2
[M]- 514.15335 190.2
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.