CID 281646

500576-64-7

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC1=C(NC=C1C(=O)OC)C=O
InChI
InChI=1S/C8H9NO3/c1-5-6(8(11)12-2)3-9-7(5)4-10/h3-4,9H,1-2H3
InChIKey
ROUNLRWTOQLFSX-UHFFFAOYSA-N
Compound name
methyl 5-formyl-4-methyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.05824 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 134.8
[M+Na]+ 190.04746 145.2
[M+NH4]+ 185.09206 141.3
[M+K]+ 206.02140 142.8
[M-H]- 166.05096 133.7
[M+Na-2H]- 188.03291 138.3
[M]+ 167.05769 135.6
[M]- 167.05879 135.6
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.