CID 296310

Acetic acid cyano-furan-2-yl-methyl ester

Structural Information

Molecular Formula
C8H7NO3
SMILES
CC(=O)OC(C#N)C1=CC=CO1
InChI
InChI=1S/C8H7NO3/c1-6(10)12-8(5-9)7-3-2-4-11-7/h2-4,8H,1H3
InChIKey
CGGSYJJOFDQNJX-UHFFFAOYSA-N
Compound name
[cyano(furan-2-yl)methyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

165.04259 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04987 134.3
[M+Na]+ 188.03181 144.2
[M+NH4]+ 183.07641 138.2
[M+K]+ 204.00575 138.8
[M-H]- 164.03531 128.3
[M+Na-2H]- 186.01726 136.1
[M]+ 165.04204 132.9
[M]- 165.04314 132.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe