CID 85648

2,6-dimethoxybenzonitrile

Structural Information

Molecular Formula
C9H9NO2
SMILES
COC1=C(C(=CC=C1)OC)C#N
InChI
InChI=1S/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3
InChIKey
XHAHKSSLDJIEDH-UHFFFAOYSA-N
Compound name
2,6-dimethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

58
Patents

163.06332 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 132.4
[M+Na]+ 186.05254 145.2
[M+NH4]+ 181.09714 137.5
[M+K]+ 202.02648 136.0
[M-H]- 162.05604 127.3
[M+Na-2H]- 184.03799 137.0
[M]+ 163.06277 131.9
[M]- 163.06387 131.9
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