CID 21826248

Methyl 4-cyano-1-methyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C8H8N2O2
SMILES
CN1C=C(C=C1C(=O)OC)C#N
InChI
InChI=1S/C8H8N2O2/c1-10-5-6(4-9)3-7(10)8(11)12-2/h3,5H,1-2H3
InChIKey
HQBXXDPQBFVNEF-UHFFFAOYSA-N
Compound name
methyl 4-cyano-1-methylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.05858 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.065856 131.9
[M+Na]+ 187.047798 143.0
[M-H]- 163.051304 134.3
[M+NH4]+ 182.092403 151.1
[M+K]+ 203.021738 141.5
[M+H-H2O]+ 147.055840 119.1
[M+HCOO]- 209.056781 152.1
[M+CH3COO]- 223.072431 190.4
[M+Na-2H]- 185.033246 135.6
[M]+ 164.05803142 129.4
[M]- 164.05912858 129.4
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.