CID 2826551

Akos024384285

Structural Information

Molecular Formula
C12H11N3O2
SMILES
CC(=O)NC1=CC=C(C=C1)C=C(C#N)C(=O)N
InChI
InChI=1S/C12H11N3O2/c1-8(16)15-11-4-2-9(3-5-11)6-10(7-13)12(14)17/h2-6H,1H3,(H2,14,17)(H,15,16)
InChIKey
KZYALRXGZUUWDD-UHFFFAOYSA-N
Compound name
3-(4-acetamidophenyl)-2-cyanoprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

229.08513 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.092406 159.1
[M+Na]+ 252.074348 166.4
[M-H]- 228.077854 161.5
[M+NH4]+ 247.118953 173.9
[M+K]+ 268.048288 163.5
[M+H-H2O]+ 212.082390 145.7
[M+HCOO]- 274.083331 178.1
[M+CH3COO]- 288.098981 205.8
[M+Na-2H]- 250.059796 159.8
[M]+ 229.08458142 151.4
[M]- 229.08567858 151.4
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

No patent data available for this compound.