CID 2080952

4-(furan-2-yl)-4-oxobutanenitrile

Structural Information

Molecular Formula
C8H7NO2
SMILES
C1=COC(=C1)C(=O)CCC#N
InChI
InChI=1S/C8H7NO2/c9-5-1-3-7(10)8-4-2-6-11-8/h2,4,6H,1,3H2
InChIKey
LRONFAVNHGEYPX-UHFFFAOYSA-N
Compound name
4-(furan-2-yl)-4-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

149.04768 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.05496 129.7
[M+Na]+ 172.03690 139.7
[M-H]- 148.04040 133.4
[M+NH4]+ 167.08150 149.0
[M+K]+ 188.01084 138.5
[M+H-H2O]+ 132.04494 117.5
[M+HCOO]- 194.04588 150.4
[M+CH3COO]- 208.06153 186.6
[M+Na-2H]- 170.02235 135.6
[M]+ 149.04713 126.8
[M]- 149.04823 126.8
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