CID 165948405

4-methylpentan-2-yl 5-cyano-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C12H16N2O2
SMILES
CC(C)CC(C)OC(=O)C1=CC=C(N1)C#N
InChI
InChI=1S/C12H16N2O2/c1-8(2)6-9(3)16-12(15)11-5-4-10(7-13)14-11/h4-5,8-9,14H,6H2,1-3H3
InChIKey
BSROFZSKHPNYRR-UHFFFAOYSA-N
Compound name
4-methylpentan-2-yl 5-cyano-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.12119 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.12847 150.2
[M+Na]+ 243.11041 158.7
[M+NH4]+ 238.15501 152.9
[M+K]+ 259.08435 153.3
[M-H]- 219.11391 142.0
[M+Na-2H]- 241.09586 150.5
[M]+ 220.12064 147.9
[M]- 220.12174 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.