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]+ 150.05496 131.1
[M+Na]+ 172.03690 141.8
[M-H]- 148.04040 130.9
[M+NH4]+ 167.08150 149.7
[M+K]+ 188.01084 138.5
[M+H-H2O]+ 132.04494 119.1
[M+HCOO]- 194.04588 147.8
[M+CH3COO]- 208.06153 180.3
[M+Na-2H]- 170.02235 134.2
[M]+ 149.04713 125.6
[M]- 149.04823 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.