CID 11674067

436097-14-2

Structural Information

Molecular Formula
C16H8F3N3O
SMILES
CC1=C(C(=C(C#N)C#N)OC1(C2=CC=CC=C2)C(F)(F)F)C#N
InChI
InChI=1S/C16H8F3N3O/c1-10-13(9-22)14(11(7-20)8-21)23-15(10,16(17,18)19)12-5-3-2-4-6-12/h2-6H,1H3
InChIKey
HALXLBYMOUPGRG-UHFFFAOYSA-N
Compound name
2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

92
Patents

315.06195 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06923 176.8
[M+Na]+ 338.05117 185.6
[M-H]- 314.05467 179.6
[M+NH4]+ 333.09577 183.3
[M+K]+ 354.02511 180.1
[M+H-H2O]+ 298.05921 162.5
[M+HCOO]- 360.06015 180.2
[M+CH3COO]- 374.07580 241.6
[M+Na-2H]- 336.03662 174.2
[M]+ 315.06140 167.5
[M]- 315.06250 167.5
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