CID 80213

Phenyl cyanoacetate

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1=CC=C(C=C1)OC(=O)CC#N
InChI
InChI=1S/C9H7NO2/c10-7-6-9(11)12-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey
SEHASSDIPXUUSI-UHFFFAOYSA-N
Compound name
phenyl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

161.04768 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 133.9
[M+Na]+ 184.036898 143.6
[M-H]- 160.040404 137.2
[M+NH4]+ 179.081503 152.4
[M+K]+ 200.010838 141.2
[M+H-H2O]+ 144.044940 121.6
[M+HCOO]- 206.045881 154.5
[M+CH3COO]- 220.061531 188.7
[M+Na-2H]- 182.022346 140.3
[M]+ 161.04713142 130.1
[M]- 161.04822858 130.1
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