CID 131699839

Methyl 4-ethynyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C8H7NO2
SMILES
COC(=O)C1=CC(=CN1)C#C
InChI
InChI=1S/C8H7NO2/c1-3-6-4-7(9-5-6)8(10)11-2/h1,4-5,9H,2H3
InChIKey
CQMXPHCRHZTOMI-UHFFFAOYSA-N
Compound name
methyl 4-ethynyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

149.04768 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.054956 131.1
[M+Na]+ 172.036898 141.8
[M-H]- 148.040404 130.9
[M+NH4]+ 167.081503 149.7
[M+K]+ 188.010838 138.5
[M+H-H2O]+ 132.044940 119.1
[M+HCOO]- 194.045881 147.8
[M+CH3COO]- 208.061531 180.3
[M+Na-2H]- 170.022346 134.2
[M]+ 149.04713142 125.6
[M]- 149.04822858 125.6
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.