CID 456867

2-methyl-3-carbethoxy-4-formyl-5-hydroxypyrrole

Structural Information

Molecular Formula
C9H11NO4
SMILES
CCOC(=O)C1=C(NC(=C1C=O)O)C
InChI
InChI=1S/C9H11NO4/c1-3-14-9(13)7-5(2)10-8(12)6(7)4-11/h4,10,12H,3H2,1-2H3
InChIKey
UMKZIBBQSKQPNP-UHFFFAOYSA-N
Compound name
ethyl 4-formyl-5-hydroxy-2-methyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.0688 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.076076 140.1
[M+Na]+ 220.058018 149.4
[M-H]- 196.061524 140.6
[M+NH4]+ 215.102623 159.1
[M+K]+ 236.031958 147.2
[M+H-H2O]+ 180.066060 134.8
[M+HCOO]- 242.067001 161.3
[M+CH3COO]- 256.082651 179.1
[M+Na-2H]- 218.043466 141.9
[M]+ 197.06825142 142.2
[M]- 197.06934858 142.2
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.