CID 4962350

4-cyano-2-methyl-5-(1h-pyrrol-1-yl)furan-3-carboxylic acid

Structural Information

Molecular Formula
C11H8N2O3
SMILES
CC1=C(C(=C(O1)N2C=CC=C2)C#N)C(=O)O
InChI
InChI=1S/C11H8N2O3/c1-7-9(11(14)15)8(6-12)10(16-7)13-4-2-3-5-13/h2-5H,1H3,(H,14,15)
InChIKey
VIJZLONZUHJCAO-UHFFFAOYSA-N
Compound name
4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

216.0535 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.060776 146.1
[M+Na]+ 239.042718 158.5
[M-H]- 215.046224 150.6
[M+NH4]+ 234.087323 162.8
[M+K]+ 255.016658 155.5
[M+H-H2O]+ 199.050760 132.7
[M+HCOO]- 261.051701 166.4
[M+CH3COO]- 275.067351 195.8
[M+Na-2H]- 237.028166 148.3
[M]+ 216.05295142 144.6
[M]- 216.05404858 144.6
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

No patent data available for this compound.