CID 497083

Methyl 1-(3-iodoprop-2-ynyl)pyrrole-2-carboxylate

Structural Information

Molecular Formula
C9H8INO2
SMILES
COC(=O)C1=CC=CN1CC#CI
InChI
InChI=1S/C9H8INO2/c1-13-9(12)8-4-2-6-11(8)7-3-5-10/h2,4,6H,7H2,1H3
InChIKey
DWGUODAGUUPHFY-UHFFFAOYSA-N
Compound name
methyl 1-(3-iodoprop-2-ynyl)pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

288.96 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.96728 145.2
[M+Na]+ 311.94922 149.1
[M-H]- 287.95272 139.8
[M+NH4]+ 306.99382 158.8
[M+K]+ 327.92316 151.3
[M+H-H2O]+ 271.95726 129.8
[M+HCOO]- 333.95820 158.3
[M+CH3COO]- 347.97385 195.1
[M+Na-2H]- 309.93467 137.2
[M]+ 288.95945 139.7
[M]- 288.96055 139.7
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