CID 497090

Chembl152270

Structural Information

Molecular Formula
C9H8I3NO
SMILES
CC(=O)C1=CC=CN1CC(=C(I)I)I
InChI
InChI=1S/C9H8I3NO/c1-6(14)8-3-2-4-13(8)5-7(10)9(11)12/h2-4H,5H2,1H3
InChIKey
KNTNZGIRAWVCFB-UHFFFAOYSA-N
Compound name
1-[1-(2,3,3-triiodoprop-2-enyl)pyrrol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.774 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.78128 148.4
[M+Na]+ 549.76322 136.3
[M-H]- 525.76672 138.3
[M+NH4]+ 544.80782 151.9
[M+K]+ 565.73716 150.0
[M+H-H2O]+ 509.77126 136.8
[M+HCOO]- 571.77220 153.0
[M+CH3COO]- 585.78785 222.5
[M+Na-2H]- 547.74867 132.6
[M]+ 526.77345 142.9
[M]- 526.77455 142.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.