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]+ 217.06078 146.1
[M+Na]+ 239.04272 158.5
[M-H]- 215.04622 150.6
[M+NH4]+ 234.08732 162.8
[M+K]+ 255.01666 155.5
[M+H-H2O]+ 199.05076 132.7
[M+HCOO]- 261.05170 166.4
[M+CH3COO]- 275.06735 195.8
[M+Na-2H]- 237.02817 148.3
[M]+ 216.05295 144.6
[M]- 216.05405 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.