CID 16659251

4-formyl-3-methoxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

249
Patents

161.04768 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 132.3
[M+Na]+ 184.03690 145.1
[M+NH4]+ 179.08150 137.2
[M+K]+ 200.01084 135.8
[M-H]- 160.04040 127.0
[M+Na-2H]- 182.02235 136.8
[M]+ 161.04713 131.8
[M]- 161.04823 131.8
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

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