CID 141671

2-furoylacetonitrile

Structural Information

Molecular Formula
C7H5NO2
SMILES
C1=COC(=C1)C(=O)CC#N
InChI
InChI=1S/C7H5NO2/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2
InChIKey
RZNSHBXVTAHWPP-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

448
Patents

135.03203 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.03931 125.6
[M+Na]+ 158.02125 136.0
[M-H]- 134.02475 129.4
[M+NH4]+ 153.06585 145.4
[M+K]+ 173.99519 135.0
[M+H-H2O]+ 118.02929 113.5
[M+HCOO]- 180.03023 146.5
[M+CH3COO]- 194.04588 183.9
[M+Na-2H]- 156.00670 131.9
[M]+ 135.03148 122.3
[M]- 135.03258 122.3
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