CID 10725749

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

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC(=O)C1=CC=C(N1)C(=O)OC
InChI
InChI=1S/C8H9NO3/c1-5(10)6-3-4-7(9-6)8(11)12-2/h3-4,9H,1-2H3
InChIKey
UTWIJBZMBZBCEV-UHFFFAOYSA-N
Compound name
methyl 5-acetyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

167.05824 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 135.1
[M+Na]+ 190.04746 144.8
[M+NH4]+ 185.09206 141.5
[M+K]+ 206.02140 143.0
[M-H]- 166.05096 133.8
[M+Na-2H]- 188.03291 138.5
[M]+ 167.05769 135.7
[M]- 167.05879 135.7
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

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