CID 16217856

834884-75-2

Structural Information

Molecular Formula
C13H9NO3
SMILES
COC(=O)C1=CC=C(O1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C13H9NO3/c1-16-13(15)12-7-6-11(17-12)10-4-2-9(8-14)3-5-10/h2-7H,1H3
InChIKey
KXWHTAUZNSVTPO-UHFFFAOYSA-N
Compound name
methyl 5-(4-cyanophenyl)furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

227.05824 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.065516 150.8
[M+Na]+ 250.047458 162.1
[M-H]- 226.050964 157.3
[M+NH4]+ 245.092063 167.4
[M+K]+ 266.021398 158.9
[M+H-H2O]+ 210.055500 137.6
[M+HCOO]- 272.056441 171.4
[M+CH3COO]- 286.072091 199.4
[M+Na-2H]- 248.032906 154.6
[M]+ 227.05769142 148.9
[M]- 227.05878858 148.9
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

patents stripe