CID 130049165

2-iodo-4-isocyanato-1-methoxybenzene

Structural Information

Molecular Formula
C8H6INO2
SMILES
COC1=C(C=C(C=C1)N=C=O)I
InChI
InChI=1S/C8H6INO2/c1-12-8-3-2-6(10-5-11)4-7(8)9/h2-4H,1H3
InChIKey
FKPVNSXHZQLCGT-UHFFFAOYSA-N
Compound name
2-iodo-4-isocyanato-1-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.94434 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.951616 141.9
[M+Na]+ 297.933558 144.2
[M-H]- 273.937064 140.4
[M+NH4]+ 292.978163 158.1
[M+K]+ 313.907498 148.8
[M+H-H2O]+ 257.941600 132.2
[M+HCOO]- 319.942541 164.4
[M+CH3COO]- 333.958191 191.0
[M+Na-2H]- 295.919006 137.1
[M]+ 274.94379142 142.0
[M]- 274.94488858 142.0
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

No patent data available for this compound.