CID 2982248

3-iodo-4,5-dimethoxybenzonitrile

Structural Information

Molecular Formula
C9H8INO2
SMILES
COC1=C(C(=CC(=C1)C#N)I)OC
InChI
InChI=1S/C9H8INO2/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-4H,1-2H3
InChIKey
BOFZQWIKZMKJQN-UHFFFAOYSA-N
Compound name
3-iodo-4,5-dimethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

288.96 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.96728 145.4
[M+Na]+ 311.94922 150.4
[M-H]- 287.95272 143.1
[M+NH4]+ 306.99382 159.5
[M+K]+ 327.92316 153.5
[M+H-H2O]+ 271.95726 130.7
[M+HCOO]- 333.95820 161.8
[M+CH3COO]- 347.97385 202.2
[M+Na-2H]- 309.93467 139.7
[M]+ 288.95945 141.7
[M]- 288.96055 141.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe