CID 22620785

5-formyl-2-methoxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

161.04768 Da
Monoisotopic Mass

1.0
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

patents stripe