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]+ 198.07608 140.1
[M+Na]+ 220.05802 149.4
[M-H]- 196.06152 140.6
[M+NH4]+ 215.10262 159.1
[M+K]+ 236.03196 147.2
[M+H-H2O]+ 180.06606 134.8
[M+HCOO]- 242.06700 161.3
[M+CH3COO]- 256.08265 179.1
[M+Na-2H]- 218.04347 141.9
[M]+ 197.06825 142.2
[M]- 197.06935 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.