CID 11152695

6,7-dihydro-2-pentafluorophenyl-5h-pyrrolo[2,1-c]-1,2,4-triazolium tetrafluoroborate

Structural Information

Molecular Formula
C11H7F5N3
SMILES
C1CC2=NN(C=[N+]2C1)C3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C11H7F5N3/c12-6-7(13)9(15)11(10(16)8(6)14)19-4-18-3-1-2-5(18)17-19/h4H,1-3H2/q+1
InChIKey
VASMYZBMPCWVBE-UHFFFAOYSA-N
Compound name
2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

276.056 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06328 152.8
[M+Na]+ 299.04522 166.4
[M-H]- 275.04872 152.2
[M+NH4]+ 294.08982 170.1
[M+K]+ 315.01916 155.1
[M+H-H2O]+ 259.05326 143.7
[M+HCOO]- 321.05420 168.6
[M+CH3COO]- 335.06985 193.4
[M+Na-2H]- 297.03067 154.2
[M]+ 276.05545 147.2
[M]- 276.05655 147.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe