CID 11673249

40740-41-8

Structural Information

Molecular Formula
C6H6INO2
SMILES
COC(=O)C1=CC(=CN1)I
InChI
InChI=1S/C6H6INO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
InChIKey
KRNGDJYQOKCQCD-UHFFFAOYSA-N
Compound name
methyl 4-iodo-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

250.94434 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.95162 136.0
[M+Na]+ 273.93356 137.7
[M-H]- 249.93706 130.6
[M+NH4]+ 268.97816 152.3
[M+K]+ 289.90750 142.2
[M+H-H2O]+ 233.94160 126.8
[M+HCOO]- 295.94254 153.8
[M+CH3COO]- 309.95819 178.8
[M+Na-2H]- 271.91901 128.4
[M]+ 250.94379 133.5
[M]- 250.94489 133.5
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