CID 21115294

[cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate

Structural Information

Molecular Formula
C10H7I2NO3
SMILES
CC(=O)OC(C#N)C1=CC(=C(C(=C1)I)O)I
InChI
InChI=1S/C10H7I2NO3/c1-5(14)16-9(4-13)6-2-7(11)10(15)8(12)3-6/h2-3,9,15H,1H3
InChIKey
XEOICYOVSDYHBA-UHFFFAOYSA-N
Compound name
[cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.85153 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.858806 163.8
[M+Na]+ 465.840748 160.1
[M-H]- 441.844254 155.8
[M+NH4]+ 460.885353 170.1
[M+K]+ 481.814688 168.4
[M+H-H2O]+ 425.848790 147.9
[M+HCOO]- 487.849731 171.5
[M+CH3COO]- 501.865381 218.0
[M+Na-2H]- 463.826196 149.5
[M]+ 442.85098142 156.7
[M]- 442.85207858 156.7
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

No patent data available for this compound.