CID 74842

3,4-dimethoxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

694
Patents

163.06332 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.070596 131.0
[M+Na]+ 186.052538 142.3
[M-H]- 162.056044 135.0
[M+NH4]+ 181.097143 150.2
[M+K]+ 202.026478 140.4
[M+H-H2O]+ 146.060580 119.2
[M+HCOO]- 208.061521 152.5
[M+CH3COO]- 222.077171 191.4
[M+Na-2H]- 184.037986 137.6
[M]+ 163.06277142 129.3
[M]- 163.06386858 129.3
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