CID 33296

26088-79-9

Structural Information

Molecular Formula
C12H9N3O
SMILES
CC(=O)NC1=CC=C(C=C1)C=C(C#N)C#N
InChI
InChI=1S/C12H9N3O/c1-9(16)15-12-4-2-10(3-5-12)6-11(7-13)8-14/h2-6H,1H3,(H,15,16)
InChIKey
HDJOIOGUBRECCC-UHFFFAOYSA-N
Compound name
N-[4-(2,2-dicyanoethenyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

47
Patents

211.07455 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.08183 164.5
[M+Na]+ 234.06377 173.2
[M-H]- 210.06727 167.6
[M+NH4]+ 229.10837 176.3
[M+K]+ 250.03771 169.4
[M+H-H2O]+ 194.07181 148.9
[M+HCOO]- 256.07275 176.6
[M+CH3COO]- 270.08840 219.5
[M+Na-2H]- 232.04922 164.8
[M]+ 211.07400 155.4
[M]- 211.07510 155.4
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

patents stripe