CID 21348

2-acetyl-5-nitrofuran

Structural Information

Molecular Formula
C6H5NO4
SMILES
CC(=O)C1=CC=C(O1)[N+](=O)[O-]
InChI
InChI=1S/C6H5NO4/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3
InChIKey
ORQQKSZUXNAWAX-UHFFFAOYSA-N
Compound name
1-(5-nitrofuran-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

155.02185 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.02913 127.6
[M+Na]+ 178.01107 135.8
[M-H]- 154.01457 132.5
[M+NH4]+ 173.05567 148.2
[M+K]+ 193.98501 132.8
[M+H-H2O]+ 138.01911 127.3
[M+HCOO]- 200.02005 153.7
[M+CH3COO]- 214.03570 168.6
[M+Na-2H]- 175.99652 135.4
[M]+ 155.02130 128.3
[M]- 155.02240 128.3
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