CID 54684419

1148125-81-8

Structural Information

Molecular Formula
C14H11F3N2O2
SMILES
C1CC1/C(=C(\C#N)/C(=O)NC2=CC=C(C=C2)C(F)(F)F)/O
InChI
InChI=1S/C14H11F3N2O2/c15-14(16,17)9-3-5-10(6-4-9)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,20H,1-2H2,(H,19,21)/b12-11-
InChIKey
IKNOIAXAHSRIGK-QXMHVHEDSA-N
Compound name
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

296.07727 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08455 155.5
[M+Na]+ 319.06649 168.3
[M-H]- 295.06999 158.6
[M+NH4]+ 314.11109 165.4
[M+K]+ 335.04043 160.4
[M+H-H2O]+ 279.07453 143.2
[M+HCOO]- 341.07547 170.8
[M+CH3COO]- 355.09112 213.2
[M+Na-2H]- 317.05194 158.2
[M]+ 296.07672 148.8
[M]- 296.07782 148.8
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