CID 79200

2,5-dimethoxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

163.06332 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 131.0
[M+Na]+ 186.05254 142.3
[M-H]- 162.05604 135.0
[M+NH4]+ 181.09714 150.2
[M+K]+ 202.02648 140.4
[M+H-H2O]+ 146.06058 119.2
[M+HCOO]- 208.06152 152.5
[M+CH3COO]- 222.07717 191.4
[M+Na-2H]- 184.03799 137.6
[M]+ 163.06277 129.3
[M]- 163.06387 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