CID 60048534

4-formyl-2-methoxybenzonitrile

Structural Information

Molecular Formula
C9H7NO2
SMILES
COC1=C(C=CC(=C1)C=O)C#N
InChI
InChI=1S/C9H7NO2/c1-12-9-4-7(6-11)2-3-8(9)5-10/h2-4,6H,1H3
InChIKey
RIKJENUWHKDHIW-UHFFFAOYSA-N
Compound name
4-formyl-2-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

161.04768 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 131.0
[M+Na]+ 184.036898 142.4
[M-H]- 160.040404 134.9
[M+NH4]+ 179.081503 150.1
[M+K]+ 200.010838 139.9
[M+H-H2O]+ 144.044940 119.2
[M+HCOO]- 206.045881 152.6
[M+CH3COO]- 220.061531 190.6
[M+Na-2H]- 182.022346 137.5
[M]+ 161.04713142 128.5
[M]- 161.04822858 128.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe