CID 3006805

Akos005829700

Structural Information

Molecular Formula
C12H9NO4
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C12H9NO4/c1-8-2-4-9(5-3-8)12(14)10-6-7-11(17-10)13(15)16/h2-7H,1H3
InChIKey
JMNBVUAMKUIEJC-UHFFFAOYSA-N
Compound name
(4-methylphenyl)-(5-nitrofuran-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

231.05316 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.06044 148.7
[M+Na]+ 254.04238 156.2
[M-H]- 230.04588 156.8
[M+NH4]+ 249.08698 166.0
[M+K]+ 270.01632 151.2
[M+H-H2O]+ 214.05042 146.9
[M+HCOO]- 276.05136 174.2
[M+CH3COO]- 290.06701 183.6
[M+Na-2H]- 252.02783 154.9
[M]+ 231.05261 149.5
[M]- 231.05371 149.5
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

No patent data available for this compound.