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: 5
Patents: 227.05824 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	228.06552	150.8
[M+Na]+	250.04746	162.1
[M-H]-	226.05096	157.3
[M+NH4]+	245.09206	167.4
[M+K]+	266.02140	158.9
[M+H-H2O]+	210.05550	137.6
[M+HCOO]-	272.05644	171.4
[M+CH3COO]-	286.07209	199.4
[M+Na-2H]-	248.03291	154.6
[M]+	227.05769	148.9
[M]-	227.05879	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe