CID 167727811

Ethyl 4-(cyanomethyl)-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C9H10N2O2
SMILES
CCOC(=O)C1=CNC=C1CC#N
InChI
InChI=1S/C9H10N2O2/c1-2-13-9(12)8-6-11-5-7(8)3-4-10/h5-6,11H,2-3H2,1H3
InChIKey
LZUZZCFZFYVGJX-UHFFFAOYSA-N
Compound name
ethyl 4-(cyanomethyl)-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.07423 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08151 138.2
[M+Na]+ 201.06345 147.8
[M-H]- 177.06695 138.9
[M+NH4]+ 196.10805 156.0
[M+K]+ 217.03739 145.2
[M+H-H2O]+ 161.07149 125.1
[M+HCOO]- 223.07243 156.8
[M+CH3COO]- 237.08808 189.7
[M+Na-2H]- 199.04890 141.5
[M]+ 178.07368 133.9
[M]- 178.07478 133.9
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.