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]+ 136.039306 124.9
[M+Na]+ 158.021248 136.1
[M-H]- 134.024754 129.1
[M+NH4]+ 153.065853 145.0
[M+K]+ 173.995188 135.2
[M+H-H2O]+ 118.029290 113.1
[M+HCOO]- 180.030231 145.9
[M+CH3COO]- 194.045881 184.9
[M+Na-2H]- 156.006696 130.7
[M]+ 135.03148142 122.0
[M]- 135.03257858 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