CID 12138824

Ns00114962

Structural Information

Molecular Formula
C12H8F13N2
SMILES
C1=CC=[N+](N=C1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H8F13N2/c13-7(14,3-6-27-5-2-1-4-26-27)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-2,4-5H,3,6H2/q+1
InChIKey
QFTYYPQROVABFX-UHFFFAOYSA-N
Compound name
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.048 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.05528 182.6
[M+Na]+ 450.03722 191.7
[M-H]- 426.04072 169.4
[M+NH4]+ 445.08182 189.0
[M+K]+ 466.01116 181.5
[M+H-H2O]+ 410.04526 168.7
[M+HCOO]- 472.04620 180.3
[M+CH3COO]- 486.06185 218.8
[M+Na-2H]- 448.02267 189.9
[M]+ 427.04745 162.3
[M]- 427.04855 162.3
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.