CID 21648520

5-acetylfuran-2-carbonitrile

Structural Information

Molecular Formula
C7H5NO2
SMILES
CC(=O)C1=CC=C(O1)C#N
InChI
InChI=1S/C7H5NO2/c1-5(9)7-3-2-6(4-8)10-7/h2-3H,1H3
InChIKey
QLVSENJSZBDVEW-UHFFFAOYSA-N
Compound name
5-acetylfuran-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

135.03203 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.03931 124.9
[M+Na]+ 158.02125 136.1
[M-H]- 134.02475 129.1
[M+NH4]+ 153.06585 145.0
[M+K]+ 173.99519 135.2
[M+H-H2O]+ 118.02929 113.1
[M+HCOO]- 180.03023 145.9
[M+CH3COO]- 194.04588 184.9
[M+Na-2H]- 156.00670 130.7
[M]+ 135.03148 122.0
[M]- 135.03258 122.0
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

patents stripe