CID 296310

118317-17-2

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

6
Patents

165.04259 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.049866 133.7
[M+Na]+ 188.031808 143.4
[M-H]- 164.035314 137.4
[M+NH4]+ 183.076413 152.3
[M+K]+ 204.005748 143.1
[M+H-H2O]+ 148.039850 121.3
[M+HCOO]- 210.040791 153.6
[M+CH3COO]- 224.056441 188.6
[M+Na-2H]- 186.017256 138.3
[M]+ 165.04204142 131.3
[M]- 165.04313858 131.3
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