CID 83062

4-cyanophenyl acetate

Structural Information

Molecular Formula
C9H7NO2
SMILES
CC(=O)OC1=CC=C(C=C1)C#N
InChI
InChI=1S/C9H7NO2/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-5H,1H3
InChIKey
CJGXWABHYYJNJH-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

188
Patents

161.04768 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 133.2
[M+Na]+ 184.036898 143.7
[M-H]- 160.040404 136.9
[M+NH4]+ 179.081503 152.1
[M+K]+ 200.010838 141.5
[M+H-H2O]+ 144.044940 121.2
[M+HCOO]- 206.045881 153.9
[M+CH3COO]- 220.061531 189.7
[M+Na-2H]- 182.022346 139.0
[M]+ 161.04713142 129.7
[M]- 161.04822858 129.7
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