CID 10241098

5-cyano-2-methoxybenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
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 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

literature stripe

Patent stripe

patents stripe