CID 71300218

Methyl 5-acetyl-4-iodo-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C8H8INO3
SMILES
CC(=O)C1=C(C=C(N1)C(=O)OC)I
InChI
InChI=1S/C8H8INO3/c1-4(11)7-5(9)3-6(10-7)8(12)13-2/h3,10H,1-2H3
InChIKey
DFWLJCUANGFMJH-UHFFFAOYSA-N
Compound name
methyl 5-acetyl-4-iodo-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.9549 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.96218 146.4
[M+Na]+ 315.94412 148.1
[M-H]- 291.94762 141.2
[M+NH4]+ 310.98872 161.2
[M+K]+ 331.91806 152.5
[M+H-H2O]+ 275.95216 137.2
[M+HCOO]- 337.95310 163.0
[M+CH3COO]- 351.96875 187.6
[M+Na-2H]- 313.92957 136.2
[M]+ 292.95435 145.1
[M]- 292.95545 145.1
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.