CID 21786892

Methyl 5-formyl-4-phenyl-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C13H11NO3
SMILES
COC(=O)C1=CNC(=C1C2=CC=CC=C2)C=O
InChI
InChI=1S/C13H11NO3/c1-17-13(16)10-7-14-11(8-15)12(10)9-5-3-2-4-6-9/h2-8,14H,1H3
InChIKey
YUHSUEFTWUOBSJ-UHFFFAOYSA-N
Compound name
methyl 5-formyl-4-phenyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.0739 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.081176 149.1
[M+Na]+ 252.063118 157.7
[M-H]- 228.066624 153.8
[M+NH4]+ 247.107723 166.9
[M+K]+ 268.037058 154.2
[M+H-H2O]+ 212.071160 142.0
[M+HCOO]- 274.072101 171.9
[M+CH3COO]- 288.087751 185.9
[M+Na-2H]- 250.048566 152.2
[M]+ 229.07335142 150.3
[M]- 229.07444858 150.3
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

No patent data available for this compound.