CID 58851

Malononitrile, (6-(2-hydroxy-3,3,3-trifluoro-2-trifluoromethylpropyl)-2-pyridylmethylene)-

Structural Information

Molecular Formula
C13H7F6N3O
SMILES
C1=CC(=NC(=C1)C=C(C#N)C#N)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C13H7F6N3O/c14-12(15,16)11(23,13(17,18)19)5-10-3-1-2-9(22-10)4-8(6-20)7-21/h1-4,23H,5H2
InChIKey
MWFVYTZLXQENKM-UHFFFAOYSA-N
Compound name
2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyridin-2-yl]methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.04932 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.05660 171.3
[M+Na]+ 358.03854 178.7
[M-H]- 334.04204 166.7
[M+NH4]+ 353.08314 178.0
[M+K]+ 374.01248 175.9
[M+H-H2O]+ 318.04658 152.4
[M+HCOO]- 380.04752 174.1
[M+CH3COO]- 394.06317 229.2
[M+Na-2H]- 356.02399 171.0
[M]+ 335.04877 156.3
[M]- 335.04987 156.3
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.