CID 54686843

Manitimus

Structural Information

Molecular Formula
C15H11F3N2O2
SMILES
C#CCC/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C(F)(F)F)/O
InChI
InChI=1S/C15H11F3N2O2/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18/h1,5-8,21H,3-4H2,(H,20,22)/b13-12-
InChIKey
IRELROQHIPLASX-SEYXRHQNSA-N
Compound name
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

107
References

283
Patents

308.07727 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.08455 176.8
[M+Na]+ 331.06649 184.2
[M-H]- 307.06999 175.2
[M+NH4]+ 326.11109 185.1
[M+K]+ 347.04043 179.8
[M+H-H2O]+ 291.07453 160.0
[M+HCOO]- 353.07547 182.4
[M+CH3COO]- 367.09112 225.7
[M+Na-2H]- 329.05194 173.9
[M]+ 308.07672 164.1
[M]- 308.07782 164.1
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