CID 294521

3-cyanophenyl acetate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

164
Patents

161.04768 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 133.2
[M+Na]+ 184.03690 143.7
[M-H]- 160.04040 136.9
[M+NH4]+ 179.08150 152.1
[M+K]+ 200.01084 141.5
[M+H-H2O]+ 144.04494 121.2
[M+HCOO]- 206.04588 153.9
[M+CH3COO]- 220.06153 189.7
[M+Na-2H]- 182.02235 139.0
[M]+ 161.04713 129.7
[M]- 161.04823 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