CID 12459974

Methyl 5-formyl-1-methyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C8H9NO3
SMILES
CN1C(=CC=C1C(=O)OC)C=O
InChI
InChI=1S/C8H9NO3/c1-9-6(5-10)3-4-7(9)8(11)12-2/h3-5H,1-2H3
InChIKey
DJOREUNKCJRSPG-UHFFFAOYSA-N
Compound name
methyl 5-formyl-1-methylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

167.05824 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.065516 131.5
[M+Na]+ 190.047458 141.5
[M-H]- 166.050964 134.6
[M+NH4]+ 185.092063 153.0
[M+K]+ 206.021398 140.8
[M+H-H2O]+ 150.055500 125.9
[M+HCOO]- 212.056441 156.0
[M+CH3COO]- 226.072091 177.8
[M+Na-2H]- 188.032906 135.5
[M]+ 167.05769142 135.3
[M]- 167.05878858 135.3
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

patents stripe