CID 497091

1h-pyrrole-2-carboxylic acid, 1-(2,3,3-triiodo-2-propenyl)-, methyl ester

Structural Information

Molecular Formula
C9H8I3NO2
SMILES
COC(=O)C1=CC=CN1CC(=C(I)I)I
InChI
InChI=1S/C9H8I3NO2/c1-15-9(14)7-3-2-4-13(7)5-6(10)8(11)12/h2-4H,5H2,1H3
InChIKey
PLJDYNWAISWYIO-UHFFFAOYSA-N
Compound name
methyl 1-(2,3,3-triiodoprop-2-enyl)pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

542.7689 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.77618 153.2
[M+Na]+ 565.75812 141.0
[M-H]- 541.76162 143.0
[M+NH4]+ 560.80272 156.2
[M+K]+ 581.73206 155.0
[M+H-H2O]+ 525.76616 141.4
[M+HCOO]- 587.76710 157.8
[M+CH3COO]- 601.78275 223.2
[M+Na-2H]- 563.74357 137.1
[M]+ 542.76835 148.3
[M]- 542.76945 148.3
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

patents stripe