CID 94431

1-(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)-1h-imidazole

Structural Information

Molecular Formula
C7H3F7N2O
SMILES
C1=CN(C=N1)C(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C7H3F7N2O/c8-5(9,6(10,11)7(12,13)14)4(17)16-2-1-15-3-16/h1-3H
InChIKey
MSYHGYDAVLDKCE-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,4-heptafluoro-1-imidazol-1-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

441
Patents

264.01337 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.02065 145.3
[M+Na]+ 287.00259 155.0
[M-H]- 263.00609 138.0
[M+NH4]+ 282.04719 160.5
[M+K]+ 302.97653 152.5
[M+H-H2O]+ 247.01063 133.7
[M+HCOO]- 309.01157 155.7
[M+CH3COO]- 323.02722 192.6
[M+Na-2H]- 284.98804 149.5
[M]+ 264.01282 135.6
[M]- 264.01392 135.6
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