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 176.4
[M+Na]+ 332.06172 183.4
[M-H]- 308.06522 175.4
[M+NH4]+ 327.10632 184.7
[M+K]+ 348.03566 180.1
[M+H-H2O]+ 292.06976 159.1
[M+HCOO]- 354.07070 183.6
[M+CH3COO]- 368.08635 228.6
[M+Na-2H]- 330.04717 174.2
[M]+ 309.07195 164.0
[M]- 309.07305 164.0
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