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]+ 275.95162 141.9
[M+Na]+ 297.93356 144.2
[M-H]- 273.93706 140.4
[M+NH4]+ 292.97816 158.1
[M+K]+ 313.90750 148.8
[M+H-H2O]+ 257.94160 132.2
[M+HCOO]- 319.94254 164.4
[M+CH3COO]- 333.95819 191.0
[M+Na-2H]- 295.91901 137.1
[M]+ 274.94379 142.0
[M]- 274.94489 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.