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

1
Patents

178.07423 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.081506 138.2
[M+Na]+ 201.063448 147.8
[M-H]- 177.066954 138.9
[M+NH4]+ 196.108053 156.0
[M+K]+ 217.037388 145.2
[M+H-H2O]+ 161.071490 125.1
[M+HCOO]- 223.072431 156.8
[M+CH3COO]- 237.088081 189.7
[M+Na-2H]- 199.048896 141.5
[M]+ 178.07368142 133.9
[M]- 178.07477858 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

patents stripe