CID 40429753

5-iodo-2-methoxybenzonitrile

Structural Information

Molecular Formula
C8H6INO
SMILES
COC1=C(C=C(C=C1)I)C#N
InChI
InChI=1S/C8H6INO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
InChIKey
LKHLIOQZTDZHJU-UHFFFAOYSA-N
Compound name
5-iodo-2-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

258.9494 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.956676 138.8
[M+Na]+ 281.938618 143.5
[M-H]- 257.942124 136.3
[M+NH4]+ 276.983223 153.7
[M+K]+ 297.912558 146.2
[M+H-H2O]+ 241.946660 124.2
[M+HCOO]- 303.947601 155.3
[M+CH3COO]- 317.963251 197.0
[M+Na-2H]- 279.924066 134.2
[M]+ 258.94885142 133.3
[M]- 258.94994858 133.3
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