CID 4189589

52938-94-0

Structural Information

Molecular Formula
C12H7NO3
SMILES
C1=CC(=CC=C1C#N)C2=CC=C(O2)C(=O)O
InChI
InChI=1S/C12H7NO3/c13-7-8-1-3-9(4-2-8)10-5-6-11(16-10)12(14)15/h1-6H,(H,14,15)
InChIKey
QSWFKKSKRNCSDY-UHFFFAOYSA-N
Compound name
5-(4-cyanophenyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

213.04259 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.04987 147.9
[M+Na]+ 236.03181 159.1
[M-H]- 212.03531 153.3
[M+NH4]+ 231.07641 164.3
[M+K]+ 252.00575 155.3
[M+H-H2O]+ 196.03985 135.0
[M+HCOO]- 258.04079 167.4
[M+CH3COO]- 272.05644 195.0
[M+Na-2H]- 234.01726 151.7
[M]+ 213.04204 144.1
[M]- 213.04314 144.1
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.