CID 4683151

893743-98-1

Structural Information

Molecular Formula
C13H9NO4
SMILES
C1=CC=C(C(=C1)C#N)OCC2=CC=C(O2)C(=O)O
InChI
InChI=1S/C13H9NO4/c14-7-9-3-1-2-4-11(9)17-8-10-5-6-12(18-10)13(15)16/h1-6H,8H2,(H,15,16)
InChIKey
XYLIAFULSQAAKP-UHFFFAOYSA-N
Compound name
5-[(2-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

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.060436 154.0
[M+Na]+ 266.042378 164.6
[M-H]- 242.045884 159.2
[M+NH4]+ 261.086983 169.2
[M+K]+ 282.016318 161.3
[M+H-H2O]+ 226.050420 140.8
[M+HCOO]- 288.051361 173.4
[M+CH3COO]- 302.067011 199.7
[M+Na-2H]- 264.027826 157.4
[M]+ 243.05261142 151.8
[M]- 243.05370858 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.