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

6
Patents

258.9494 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.95668 138.8
[M+Na]+ 281.93862 143.5
[M-H]- 257.94212 136.3
[M+NH4]+ 276.98322 153.7
[M+K]+ 297.91256 146.2
[M+H-H2O]+ 241.94666 124.2
[M+HCOO]- 303.94760 155.3
[M+CH3COO]- 317.96325 197.0
[M+Na-2H]- 279.92407 134.2
[M]+ 258.94885 133.3
[M]- 258.94995 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