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

83
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 131.0
[M+Na]+ 184.03690 142.4
[M-H]- 160.04040 134.9
[M+NH4]+ 179.08150 150.1
[M+K]+ 200.01084 139.9
[M+H-H2O]+ 144.04494 119.2
[M+HCOO]- 206.04588 152.6
[M+CH3COO]- 220.06153 190.6
[M+Na-2H]- 182.02235 137.5
[M]+ 161.04713 128.5
[M]- 161.04823 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