CID 43153117

3-(3-cyanophenoxymethyl)furan-2-carboxylic acid

Structural Information

Molecular Formula
C13H9NO4
SMILES
C1=CC(=CC(=C1)OCC2=C(OC=C2)C(=O)O)C#N
InChI
InChI=1S/C13H9NO4/c14-7-9-2-1-3-11(6-9)18-8-10-4-5-17-12(10)13(15)16/h1-6H,8H2,(H,15,16)
InChIKey
VDDBJFOSFGMLPO-UHFFFAOYSA-N
Compound name
3-[(3-cyanophenoxy)methyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.05316 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.06044 154.0
[M+Na]+ 266.04238 164.6
[M-H]- 242.04588 159.2
[M+NH4]+ 261.08698 169.2
[M+K]+ 282.01632 161.3
[M+H-H2O]+ 226.05042 140.8
[M+HCOO]- 288.05136 173.4
[M+CH3COO]- 302.06701 199.7
[M+Na-2H]- 264.02783 157.4
[M]+ 243.05261 151.8
[M]- 243.05371 151.8
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.