CID 162743629

Methyl 1-(pent-4-yn-1-yl)-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C11H13NO2
SMILES
COC(=O)C1=CC=CN1CCCC#C
InChI
InChI=1S/C11H13NO2/c1-3-4-5-8-12-9-6-7-10(12)11(13)14-2/h1,6-7,9H,4-5,8H2,2H3
InChIKey
CRDYJIVHUUWDMR-UHFFFAOYSA-N
Compound name
methyl 1-pent-4-ynylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

191.09464 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.101916 141.4
[M+Na]+ 214.083858 151.3
[M-H]- 190.087364 141.9
[M+NH4]+ 209.128463 159.1
[M+K]+ 230.057798 148.0
[M+H-H2O]+ 174.091900 128.6
[M+HCOO]- 236.092841 158.6
[M+CH3COO]- 250.108491 190.8
[M+Na-2H]- 212.069306 143.6
[M]+ 191.09409142 138.6
[M]- 191.09518858 138.6
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

patents stripe