CID 70683056

Chembl2107757

Structural Information

Molecular Formula
C14H10F3N3O2
SMILES
C1=CC(=CC=C1C(F)(F)F)NC(=O)/C(=C(/CCC#N)\O)/C#N
InChI
InChI=1S/C14H10F3N3O2/c15-14(16,17)9-3-5-10(6-4-9)20-13(22)11(8-19)12(21)2-1-7-18/h3-6,21H,1-2H2,(H,20,22)/b12-11-
InChIKey
OQUXVPJVBSENGK-QXMHVHEDSA-N
Compound name
(Z)-2,5-dicyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

309.0725 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07978 188.1
[M+Na]+ 332.06172 193.6
[M+NH4]+ 327.10632 185.7
[M+K]+ 348.03566 184.0
[M-H]- 308.06522 173.8
[M+Na-2H]- 330.04717 184.2
[M]+ 309.07195 183.4
[M]- 309.07305 183.4
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

patents stripe